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  1. Using Monte Carlo transport to accurately predict isotope production and activation analysis rates at the University of Missouri research reactor

    A detailed Monte Carlo N-Particle Transport Code (MCNP5) model of the University of Missouri research reactor (MURR) has been developed. The ability of the model to accurately predict isotope production rates was verified by comparing measured and calculated neutron- capture reaction rates for numerous isotopes. In addition to thermal (1/v) monitors, the benchmarking included a number of isotopes whose (n, γ) reaction rates are very sensitive to the epithermal portion of the neutron spectrum. Using the most recent neutron libraries (ENDF/ B-VII.0), the model was able to accurately predict the measured reaction rates in all cases. The model was then combined with ORIGEN 2.2, via MONTEBURNS 2.0, to calculate production of 99Mo from fission of low-enriched uranium foils. The model was used to investigate both annular and plate LEU foil targets in a variety of arrangements in a graphite irradiation wedge to optimize the production of 99Mo. (author)

  2. Accurate hydrocarbon estimates attained with radioactive isotope

    To make accurate economic evaluations of new discoveries, an oil company needs to know how much gas and oil a reservoir contains. The porous rocks of these reservoirs are not completely filled with gas or oil, but contain a mixture of gas, oil and water. It is extremely important to know what volume percentage of this water--called connate water--is contained in the reservoir rock. The percentage of connate water can be calculated from electrical resistivity measurements made downhole. The accuracy of this method can be improved if a pure sample of connate water can be analyzed or if the chemistry of the water can be determined by conventional logging methods. Because of the similarity of the mud filtrate--the water in a water-based drilling fluid--and the connate water, this is not always possible. If the oil company cannot distinguish between connate water and mud filtrate, its oil-in-place calculations could be incorrect by ten percent or more. It is clear that unless an oil company can be sure that a sample of connate water is pure, or at the very least knows exactly how much mud filtrate it contains, its assessment of the reservoir's water content--and consequently its oil or gas content--will be distorted. The oil companies have opted for the Repeat Formation Tester (RFT) method. Label the drilling fluid with small doses of tritium--a radioactive isotope of hydrogen--and it will be easy to detect and quantify in the sample

  3. You Can Accurately Predict Land Acquisition Costs.

    Garrigan, Richard

    1967-01-01

    Land acquisition costs were tested for predictability based upon the 1962 assessed valuations of privately held land acquired for campus expansion by the University of Wisconsin from 1963-1965. By correlating the land acquisition costs of 108 properties acquired during the 3 year period with--(1) the assessed value of the land, (2) the assessed…

  4. How accurate can genetic predictions be?

    Dreyfuss Jonathan M

    2012-07-01

    Full Text Available Abstract Background Pre-symptomatic prediction of disease and drug response based on genetic testing is a critical component of personalized medicine. Previous work has demonstrated that the predictive capacity of genetic testing is constrained by the heritability and prevalence of the tested trait, although these constraints have only been approximated under the assumption of a normally distributed genetic risk distribution. Results Here, we mathematically derive the absolute limits that these factors impose on test accuracy in the absence of any distributional assumptions on risk. We present these limits in terms of the best-case receiver-operating characteristic (ROC curve, consisting of the best-case test sensitivities and specificities, and the AUC (area under the curve measure of accuracy. We apply our method to genetic prediction of type 2 diabetes and breast cancer, and we additionally show the best possible accuracy that can be obtained from integrated predictors, which can incorporate non-genetic features. Conclusion Knowledge of such limits is valuable in understanding the implications of genetic testing even before additional associations are identified.

  5. A new, accurate predictive model for incident hypertension

    Völzke, Henry; Fung, Glenn; Ittermann, Till; Yu, Shipeng; Baumeister, Sebastian E; Dörr, Marcus; Lieb, Wolfgang; Völker, Uwe; Linneberg, Allan; Jørgensen, Torben; Felix, Stephan B; Rettig, Rainer; Rao, Bharat; Kroemer, Heyo K

    2013-01-01

    Data mining represents an alternative approach to identify new predictors of multifactorial diseases. This work aimed at building an accurate predictive model for incident hypertension using data mining procedures.......Data mining represents an alternative approach to identify new predictors of multifactorial diseases. This work aimed at building an accurate predictive model for incident hypertension using data mining procedures....

  6. DOMAC: an accurate, hybrid protein domain prediction server

    Cheng, Jianlin

    2007-01-01

    Protein domain prediction is important for protein structure prediction, structure determination, function annotation, mutagenesis analysis and protein engineering. Here we describe an accurate protein domain prediction server (DOMAC) combining both template-based and ab initio methods. The preliminary version of the server was ranked among the top domain prediction servers in the seventh edition of Critical Assessment of Techniques for Protein Structure Prediction (CASP7), 2006. DOMAC server...

  7. Do foraminifera accurately record seawater neodymium isotope composition?

    Scrivner, Adam; Skinner, Luke; Vance, Derek

    2010-05-01

    Palaeoclimate studies involving the reconstruction of past Atlantic meridional overturning circulation increasingly employ isotopes of neodymium (Nd), measured on a variety of sample media (Frank, 2002). In the open ocean, Nd isotopes are a conservative tracer of water mass mixing and are unaffected by biological and low-temperature fractionation processes (Piepgras and Wasserburg, 1987; Lacan and Jeandel, 2005). For decades, benthic foraminifera have been widely utilised in stable isotope and geochemical studies, but have only recently begun to be exploited as a widely distributed, high-resolution Nd isotope archive (Klevenz et al., 2008), potentially circumventing the difficulties associated with other methods used to recover past deep-water Nd isotopes (Klevenz et al., 2008; Rutberg et al., 2000; Tachikawa et al., 2004). Thus far, a single pilot study (Klevenz et al., 2008) has indicated that core-top sedimentary benthic foraminifera record a Nd isotope composition in agreement with the nearest available bottom seawater data, and has suggested that this archive is potentially useful on both millennial and million-year timescales. Here we present seawater and proximal core-top foraminifer Nd isotope data for samples recovered during the 2008 "RETRO" cruise of the Marion Dufresne. The foraminifer samples comprise a depth-transect spanning 3000m of the water column in the Angola Basin and permit a direct comparison between high-resolution water column and core-top foraminiferal Nd isotope data. We use these data to assess the reliability of both planktonic and benthic foraminifera as recorders of water column neodymium isotope composition. Frank, M., 2002. Radiogenic isotopes: Tracers of past ocean circulation and erosional input, Rev. Geophys., 40 (1), 1001, doi:10.1029/2000RG000094. Klevenz, V., Vance, D., Schmidt, D.N., and Mezger, K., 2008. Neodymium isotopes in benthic foraminifera: Core-top systematics and a down-core record from the Neogene south Atlantic

  8. Accurate Multisteps Traffic Flow Prediction Based on SVM

    Zhang Mingheng; Zhen Yaobao; Hui Ganglong; Chen Gang

    2013-01-01

    Accurate traffic flow prediction is prerequisite and important for realizing intelligent traffic control and guidance, and it is also the objective requirement for intelligent traffic management. Due to the strong nonlinear, stochastic, time-varying characteristics of urban transport system, artificial intelligence methods such as support vector machine (SVM) are now receiving more and more attentions in this research field. Compared with the traditional single-step prediction method, the mul...

  9. Accurate Identification of Fear Facial Expressions Predicts Prosocial Behavior

    Marsh, Abigail A.; Kozak, Megan N.; Ambady, Nalini

    2007-01-01

    The fear facial expression is a distress cue that is associated with the provision of help and prosocial behavior. Prior psychiatric studies have found deficits in the recognition of this expression by individuals with antisocial tendencies. However, no prior study has shown accuracy for recognition of fear to predict actual prosocial or antisocial behavior in an experimental setting. In 3 studies, the authors tested the prediction that individuals who recognize fear more accurately will beha...

  10. Accurate Multisteps Traffic Flow Prediction Based on SVM

    Zhang Mingheng

    2013-01-01

    Full Text Available Accurate traffic flow prediction is prerequisite and important for realizing intelligent traffic control and guidance, and it is also the objective requirement for intelligent traffic management. Due to the strong nonlinear, stochastic, time-varying characteristics of urban transport system, artificial intelligence methods such as support vector machine (SVM are now receiving more and more attentions in this research field. Compared with the traditional single-step prediction method, the multisteps prediction has the ability that can predict the traffic state trends over a certain period in the future. From the perspective of dynamic decision, it is far important than the current traffic condition obtained. Thus, in this paper, an accurate multi-steps traffic flow prediction model based on SVM was proposed. In which, the input vectors were comprised of actual traffic volume and four different types of input vectors were compared to verify their prediction performance with each other. Finally, the model was verified with actual data in the empirical analysis phase and the test results showed that the proposed SVM model had a good ability for traffic flow prediction and the SVM-HPT model outperformed the other three models for prediction.

  11. The isotope effect: Prediction, discussion, and discovery

    Kragh, Helge

    2011-01-01

    The precise position of a spectral line emitted by an atomic system depends on the mass of the atomic nucleus and is therefore different for isotopes belonging to the same element. The possible presence of an isotope effect followed from Bohr's atomic theory of 1913, but it took several years before it was confirmed experimentally. Its early history involves the childhood not only of the quantum atom, but also of the concept of isotopy. Bohr's prediction of the isotope effect was apparently at odds with early attempts to distinguish between isotopes by means of their optical spectra. However, in 1920 the effect was discovered in HCl molecules, which gave rise to a fruitful development in molecular spectroscopy. The first detection of an atomic isotope effect was no less important, as it was by this means that the heavy hydrogen isotope deuterium was discovered in 1932. The early development of isotope spectroscopy illustrates the complex relationship between theory and experiment, and is also instructive with...

  12. Bayesian calibration of power plant models for accurate performance prediction

    Highlights: • Bayesian calibration is applied to power plant performance prediction. • Measurements from a plant in operation are used for model calibration. • A gas turbine performance model and steam cycle model are calibrated. • An integrated plant model is derived. • Part load efficiency is accurately predicted as a function of ambient conditions. - Abstract: Gas turbine combined cycles are expected to play an increasingly important role in the balancing of supply and demand in future energy markets. Thermodynamic modeling of these energy systems is frequently applied to assist in decision making processes related to the management of plant operation and maintenance. In most cases, model inputs, parameters and outputs are treated as deterministic quantities and plant operators make decisions with limited or no regard of uncertainties. As the steady integration of wind and solar energy into the energy market induces extra uncertainties, part load operation and reliability are becoming increasingly important. In the current study, methods are proposed to not only quantify various types of uncertainties in measurements and plant model parameters using measured data, but to also assess their effect on various aspects of performance prediction. The authors aim to account for model parameter and measurement uncertainty, and for systematic discrepancy of models with respect to reality. For this purpose, the Bayesian calibration framework of Kennedy and O’Hagan is used, which is especially suitable for high-dimensional industrial problems. The article derives a calibrated model of the plant efficiency as a function of ambient conditions and operational parameters, which is also accurate in part load. The article shows that complete statistical modeling of power plants not only enhances process models, but can also increases confidence in operational decisions

  13. Passive samplers accurately predict PAH levels in resident crayfish.

    Paulik, L Blair; Smith, Brian W; Bergmann, Alan J; Sower, Greg J; Forsberg, Norman D; Teeguarden, Justin G; Anderson, Kim A

    2016-02-15

    Contamination of resident aquatic organisms is a major concern for environmental risk assessors. However, collecting organisms to estimate risk is often prohibitively time and resource-intensive. Passive sampling accurately estimates resident organism contamination, and it saves time and resources. This study used low density polyethylene (LDPE) passive water samplers to predict polycyclic aromatic hydrocarbon (PAH) levels in signal crayfish, Pacifastacus leniusculus. Resident crayfish were collected at 5 sites within and outside of the Portland Harbor Superfund Megasite (PHSM) in the Willamette River in Portland, Oregon. LDPE deployment was spatially and temporally paired with crayfish collection. Crayfish visceral and tail tissue, as well as water-deployed LDPE, were extracted and analyzed for 62 PAHs using GC-MS/MS. Freely-dissolved concentrations (Cfree) of PAHs in water were calculated from concentrations in LDPE. Carcinogenic risks were estimated for all crayfish tissues, using benzo[a]pyrene equivalent concentrations (BaPeq). ∑PAH were 5-20 times higher in viscera than in tails, and ∑BaPeq were 6-70 times higher in viscera than in tails. Eating only tail tissue of crayfish would therefore significantly reduce carcinogenic risk compared to also eating viscera. Additionally, PAH levels in crayfish were compared to levels in crayfish collected 10years earlier. PAH levels in crayfish were higher upriver of the PHSM and unchanged within the PHSM after the 10-year period. Finally, a linear regression model predicted levels of 34 PAHs in crayfish viscera with an associated R-squared value of 0.52 (and a correlation coefficient of 0.72), using only the Cfree PAHs in water. On average, the model predicted PAH concentrations in crayfish tissue within a factor of 2.4±1.8 of measured concentrations. This affirms that passive water sampling accurately estimates PAH contamination in crayfish. Furthermore, the strong predictive ability of this simple model suggests

  14. Simple Mathematical Models Do Not Accurately Predict Early SIV Dynamics

    Cecilia Noecker

    2015-03-01

    Full Text Available Upon infection of a new host, human immunodeficiency virus (HIV replicates in the mucosal tissues and is generally undetectable in circulation for 1–2 weeks post-infection. Several interventions against HIV including vaccines and antiretroviral prophylaxis target virus replication at this earliest stage of infection. Mathematical models have been used to understand how HIV spreads from mucosal tissues systemically and what impact vaccination and/or antiretroviral prophylaxis has on viral eradication. Because predictions of such models have been rarely compared to experimental data, it remains unclear which processes included in these models are critical for predicting early HIV dynamics. Here we modified the “standard” mathematical model of HIV infection to include two populations of infected cells: cells that are actively producing the virus and cells that are transitioning into virus production mode. We evaluated the effects of several poorly known parameters on infection outcomes in this model and compared model predictions to experimental data on infection of non-human primates with variable doses of simian immunodifficiency virus (SIV. First, we found that the mode of virus production by infected cells (budding vs. bursting has a minimal impact on the early virus dynamics for a wide range of model parameters, as long as the parameters are constrained to provide the observed rate of SIV load increase in the blood of infected animals. Interestingly and in contrast with previous results, we found that the bursting mode of virus production generally results in a higher probability of viral extinction than the budding mode of virus production. Second, this mathematical model was not able to accurately describe the change in experimentally determined probability of host infection with increasing viral doses. Third and finally, the model was also unable to accurately explain the decline in the time to virus detection with increasing viral

  15. Fast and accurate predictions of covalent bonds in chemical space.

    Chang, K Y Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole

    2016-05-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (∼1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H2 (+). Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  16. Fast and accurate predictions of covalent bonds in chemical space

    Chang, K. Y. Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O. Anatole

    2016-05-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (˜1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H 2+ . Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  17. Newtonian Kinetic Isotope Effects. Observation, Prediction, and Origin of Heavy-Atom Dynamic Isotope Effects

    Kelly, Kelmara K.; Hirschi, Jennifer S.; Singleton, Daniel A.

    2009-01-01

    Intramolecular 13C kinetic isotope effects were determined for the dimerization of cyclopentadiene. Substantial isotope effects were observed in three positions, despite the C2 symmetry of the cycloaddition transition state and the absence of dynamical bottlenecks after this transition state. The observed isotope effects were predicted well from trajectory studies by extrapolating the outcomes of trajectories incorporating superheavy isotopes of carbon, ranging from 20C to 140C. Trajectory st...

  18. An Overview of Practical Applications of Protein Disorder Prediction and Drive for Faster, More Accurate Predictions

    Xin Deng

    2015-07-01

    Full Text Available Protein disordered regions are segments of a protein chain that do not adopt a stable structure. Thus far, a variety of protein disorder prediction methods have been developed and have been widely used, not only in traditional bioinformatics domains, including protein structure prediction, protein structure determination and function annotation, but also in many other biomedical fields. The relationship between intrinsically-disordered proteins and some human diseases has played a significant role in disorder prediction in disease identification and epidemiological investigations. Disordered proteins can also serve as potential targets for drug discovery with an emphasis on the disordered-to-ordered transition in the disordered binding regions, and this has led to substantial research in drug discovery or design based on protein disordered region prediction. Furthermore, protein disorder prediction has also been applied to healthcare by predicting the disease risk of mutations in patients and studying the mechanistic basis of diseases. As the applications of disorder prediction increase, so too does the need to make quick and accurate predictions. To fill this need, we also present a new approach to predict protein residue disorder using wide sequence windows that is applicable on the genomic scale.

  19. Accurate determination of the 235U isotope abundance by gamma spectrometry

    The purpose of this manual is to serve as guide in applications of the Certified Reference Material EC-NRM-171/NBS-SRM-969 for accurate U-235 isotope abundance measurements on bulk uranium samples by means of gamma spectrometry. The manual provides a thorough description of this non-destructive assay technique. Crucial measurement parameters affecting the accuracy of the gamma-spectrometric U-235 isotope abundance determination are discussed in detail and, whereever possible, evaluated quantitatively. The correction terms and tolerance limits given refer both to physical and chemical properties of the samples under assay and to relevant parameters of typical measurement systems such as counting geometry, signal processing, data evaluation and calibration. (orig.)

  20. Accurate contact predictions using covariation techniques and machine learning.

    Kosciolek, T.; Jones, D T

    2015-01-01

    Here we present the results of residue-residue contact predictions achieved in CASP11 by the CONSIP2 server, which is based around our MetaPSICOV contact prediction method. On a set of 40 target domains with a median family size of around 40 effective sequences, our server achieved an average top-L/5 long-range contact precision of 27%. MetaPSICOV method bases on a combination of classical contact prediction features, enhanced with three distinct covariation methods embedded in a two-stage ne...

  1. Mouse models of human AML accurately predict chemotherapy response

    Zuber, Johannes; Radtke, Ina; Pardee, Timothy S.; Zhao, Zhen; Rappaport, Amy R.; Luo, Weijun; McCurrach, Mila E.; Yang, Miao-Miao; Dolan, M. Eileen; Kogan, Scott C.; Downing, James R.; Lowe, Scott W.

    2009-01-01

    The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to co...

  2. Final Progress Report: Isotope Identification Algorithm for Rapid and Accurate Determination of Radioisotopes Feasibility Study

    Rawool-Sullivan, Mohini [Los Alamos National Laboratory; Bounds, John Alan [Los Alamos National Laboratory; Brumby, Steven P. [Los Alamos National Laboratory; Prasad, Lakshman [Los Alamos National Laboratory; Sullivan, John P. [Los Alamos National Laboratory

    2012-04-30

    This is the final report of the project titled, 'Isotope Identification Algorithm for Rapid and Accurate Determination of Radioisotopes,' PMIS project number LA10-HUMANID-PD03. The goal of the work was to demonstrate principles of emulating a human analysis approach towards the data collected using radiation isotope identification devices (RIIDs). It summarizes work performed over the FY10 time period. The goal of the work was to demonstrate principles of emulating a human analysis approach towards the data collected using radiation isotope identification devices (RIIDs). Human analysts begin analyzing a spectrum based on features in the spectrum - lines and shapes that are present in a given spectrum. The proposed work was to carry out a feasibility study that will pick out all gamma ray peaks and other features such as Compton edges, bremsstrahlung, presence/absence of shielding and presence of neutrons and escape peaks. Ultimately success of this feasibility study will allow us to collectively explain identified features and form a realistic scenario that produced a given spectrum in the future. We wanted to develop and demonstrate machine learning algorithms that will qualitatively enhance the automated identification capabilities of portable radiological sensors that are currently being used in the field.

  3. Towards more accurate and reliable predictions for nuclear applications

    The need for nuclear data far from the valley of stability, for applications such as nuclear astrophysics or future nuclear facilities, challenges the robustness as well as the predictive power of present nuclear models. Most of the nuclear data evaluation and prediction are still performed on the basis of phenomenological nuclear models. For the last decades, important progress has been achieved in fundamental nuclear physics, making it now feasible to use more reliable, but also more complex microscopic or semi-microscopic models in the evaluation and prediction of nuclear data for practical applications. In the present contribution, the reliability and accuracy of recent nuclear theories are discussed for most of the relevant quantities needed to estimate reaction cross sections and beta-decay rates, namely nuclear masses, nuclear level densities, gamma-ray strength, fission properties and beta-strength functions. It is shown that nowadays, mean-field models can be tuned at the same level of accuracy as the phenomenological models, renormalized on experimental data if needed, and therefore can replace the phenomenogical inputs in the prediction of nuclear data. While fundamental nuclear physicists keep on improving state-of-the-art models, e.g. within the shell model or ab initio models, nuclear applications could make use of their most recent results as quantitative constraints or guides to improve the predictions in energy or mass domain that will remain inaccessible experimentally. (orig.)

  4. Accurate determination and certification of bromine in plastic by isotope dilution inductively coupled plasma mass spectrometry

    Ohata, Masaki, E-mail: m-oohata@aist.go.jp; Miura, Tsutomu

    2014-07-21

    Highlights: • Accurate analytical method of Br in plastic was studied by isotope dilution ICPMS. • A microwave acid digestion using quartz vessel was suitable for Br analysis. • Sample dilution by NH{sub 3} solution could remove memory effect for ICPMS measurement. • The analytical result of the ID-ICPMS showed consistency with that of INAA. • The ID-ICPMS developed could apply to certification of Br in candidate plastic CRM. - Abstract: The accurate analytical method of bromine (Br) in plastic was developed by an isotope dilution inductively coupled plasma mass spectrometry (ID-ICPMS). The figures of merit of microwave acid digestion procedures using polytetrafluoroethylene (PTFE) or quartz vessels were studied and the latter one was suitable for Br analysis since its material was free from Br contamination. The sample dilution procedures using Milli-Q water or ammonium (NH{sub 3}) solution were also studied to remove memory effect for ICPMS measurement. Although severe memory effect was observed on Milli-Q water dilution, NH{sub 3} solution could remove it successfully. The accuracy of the ID-ICPMS was validated by a certified reference material (CRM) as well as the comparison with the analytical result obtained by an instrumental neutron activation analysis (INAA) as different analytical method. From these results, the ID-ICPMS developed in the present study could be evaluated as accurate analytical method of Br in plastic materials and it could apply to certification of Br in candidate plastic CRM with respect to such regulations related to RoHS (restriction of the use of hazardous substances in electrical and electronics equipment) directive.

  5. Accurate determination and certification of bromine in plastic by isotope dilution inductively coupled plasma mass spectrometry

    Highlights: • Accurate analytical method of Br in plastic was studied by isotope dilution ICPMS. • A microwave acid digestion using quartz vessel was suitable for Br analysis. • Sample dilution by NH3 solution could remove memory effect for ICPMS measurement. • The analytical result of the ID-ICPMS showed consistency with that of INAA. • The ID-ICPMS developed could apply to certification of Br in candidate plastic CRM. - Abstract: The accurate analytical method of bromine (Br) in plastic was developed by an isotope dilution inductively coupled plasma mass spectrometry (ID-ICPMS). The figures of merit of microwave acid digestion procedures using polytetrafluoroethylene (PTFE) or quartz vessels were studied and the latter one was suitable for Br analysis since its material was free from Br contamination. The sample dilution procedures using Milli-Q water or ammonium (NH3) solution were also studied to remove memory effect for ICPMS measurement. Although severe memory effect was observed on Milli-Q water dilution, NH3 solution could remove it successfully. The accuracy of the ID-ICPMS was validated by a certified reference material (CRM) as well as the comparison with the analytical result obtained by an instrumental neutron activation analysis (INAA) as different analytical method. From these results, the ID-ICPMS developed in the present study could be evaluated as accurate analytical method of Br in plastic materials and it could apply to certification of Br in candidate plastic CRM with respect to such regulations related to RoHS (restriction of the use of hazardous substances in electrical and electronics equipment) directive

  6. Standardized EEG interpretation accurately predicts prognosis after cardiac arrest

    Rossetti, Andrea O.; van Rootselaar, Anne-Fleur; Wesenberg Kjaer, Troels; Horn, Janneke; Ullén, Susann; Friberg, Hans; Nielsen, Niklas; Rosén, Ingmar; Åneman, Anders; Erlinge, David; Gasche, Yvan; Hassager, Christian; Hovdenes, Jan; Kjaergaard, Jesper; Kuiper, Michael; Pellis, Tommaso; Stammet, Pascal; Wanscher, Michael; Wetterslev, Jørn; Wise, Matt P.; Cronberg, Tobias

    2016-01-01

    Objective: To identify reliable predictors of outcome in comatose patients after cardiac arrest using a single routine EEG and standardized interpretation according to the terminology proposed by the American Clinical Neurophysiology Society. Methods: In this cohort study, 4 EEG specialists, blinded to outcome, evaluated prospectively recorded EEGs in the Target Temperature Management trial (TTM trial) that randomized patients to 33°C vs 36°C. Routine EEG was performed in patients still comatose after rewarming. EEGs were classified into highly malignant (suppression, suppression with periodic discharges, burst-suppression), malignant (periodic or rhythmic patterns, pathological or nonreactive background), and benign EEG (absence of malignant features). Poor outcome was defined as best Cerebral Performance Category score 3–5 until 180 days. Results: Eight TTM sites randomized 202 patients. EEGs were recorded in 103 patients at a median 77 hours after cardiac arrest; 37% had a highly malignant EEG and all had a poor outcome (specificity 100%, sensitivity 50%). Any malignant EEG feature had a low specificity to predict poor prognosis (48%) but if 2 malignant EEG features were present specificity increased to 96% (p < 0.001). Specificity and sensitivity were not significantly affected by targeted temperature or sedation. A benign EEG was found in 1% of the patients with a poor outcome. Conclusions: Highly malignant EEG after rewarming reliably predicted poor outcome in half of patients without false predictions. An isolated finding of a single malignant feature did not predict poor outcome whereas a benign EEG was highly predictive of a good outcome. PMID:26865516

  7. Analytical method to accurately predict LMFBR core flow distribution

    An accurate and detailed representation of the flow distribution in LMFBR cores is very important as the starting point and basis of the thermal and structural core design. Previous experience indicated that the steady state and transient core design is as good as the core orificing; thus, a new orificing philosophy satisfying a priori all design constraints was developd. However, optimized orificing is a necessary, but not sufficient condition for achieving the optimum core flow distribution, which is affected by the hydraulic characteristics of the remainder of the primary system. Consequently, an analytical model of the overall primary system was developed, resulting in the CATFISH computer code, which, even though specifically written for LMFBRs, can be used for any reactor employing ducted assemblies

  8. Fast and accurate predictions of covalent bonds in chemical space

    Chang, K. Y. Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O. Anatole

    2015-01-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\\sigma$ bonding to hydrogen, as well as $\\sigma$ and $\\pi$ bonding between main-group elements, occurring in small sets of iso-valence-electronic molecular species with elements drawn from second to fourth rows in the $p$-block of the periodic table. Numerical evidence suggests that first order estimates of coval...

  9. Copeptin does not accurately predict disease severity in imported malaria

    van Wolfswinkel Marlies E

    2012-01-01

    Full Text Available Abstract Background Copeptin has recently been identified to be a stable surrogate marker for the unstable hormone arginine vasopressin (AVP. Copeptin has been shown to correlate with disease severity in leptospirosis and bacterial sepsis. Hyponatraemia is common in severe imported malaria and dysregulation of AVP release has been hypothesized as an underlying pathophysiological mechanism. The aim of the present study was to evaluate the performance of copeptin as a predictor of disease severity in imported malaria. Methods Copeptin was measured in stored serum samples of 204 patients with imported malaria that were admitted to our Institute for Tropical Diseases in Rotterdam in the period 1999-2010. The occurrence of WHO defined severe malaria was the primary end-point. The diagnostic performance of copeptin was compared to that of previously evaluated biomarkers C-reactive protein, procalcitonin, lactate and sodium. Results Of the 204 patients (141 Plasmodium falciparum, 63 non-falciparum infection, 25 had severe malaria. The Area Under the ROC curve of copeptin for severe disease (0.66 [95% confidence interval 0.59-0.72] was comparable to that of lactate, sodium and procalcitonin. C-reactive protein (0.84 [95% CI 0.79-0.89] had a significantly better performance as a biomarker for severe malaria than the other biomarkers. Conclusions C-reactive protein but not copeptin was found to be an accurate predictor for disease severity in imported malaria. The applicability of copeptin as a marker for severe malaria in clinical practice is limited to exclusion of severe malaria.

  10. Accurate theoretical prediction on positron lifetime of bulk materials

    Zhang, Wenshuai; Liu, Jiandang; Ye, Bangjiao

    2015-01-01

    Based on the first-principles calculations, we perform an initiatory statistical assessment on the reliability level of theoretical positron lifetime of bulk material. We found the original generalized gradient approximation (GGA) form of the enhancement factor and correlation potentials overestimates the effect of the gradient factor. Furthermore, an excellent agreement between model and data with the difference being the noise level of the data is found in this work. In addition, we suggest a new GGA form of the correlation scheme which gives the best performance. This work demonstrates that a brand-new reliability level is achieved for the theoretical prediction on positron lifetime of bulk material and the accuracy of the best theoretical scheme can be independent on the type of materials.

  11. Change in BMI accurately predicted by social exposure to acquaintances.

    Rahman O Oloritun

    Full Text Available Research has mostly focused on obesity and not on processes of BMI change more generally, although these may be key factors that lead to obesity. Studies have suggested that obesity is affected by social ties. However these studies used survey based data collection techniques that may be biased toward select only close friends and relatives. In this study, mobile phone sensing techniques were used to routinely capture social interaction data in an undergraduate dorm. By automating the capture of social interaction data, the limitations of self-reported social exposure data are avoided. This study attempts to understand and develop a model that best describes the change in BMI using social interaction data. We evaluated a cohort of 42 college students in a co-located university dorm, automatically captured via mobile phones and survey based health-related information. We determined the most predictive variables for change in BMI using the least absolute shrinkage and selection operator (LASSO method. The selected variables, with gender, healthy diet category, and ability to manage stress, were used to build multiple linear regression models that estimate the effect of exposure and individual factors on change in BMI. We identified the best model using Akaike Information Criterion (AIC and R(2. This study found a model that explains 68% (p<0.0001 of the variation in change in BMI. The model combined social interaction data, especially from acquaintances, and personal health-related information to explain change in BMI. This is the first study taking into account both interactions with different levels of social interaction and personal health-related information. Social interactions with acquaintances accounted for more than half the variation in change in BMI. This suggests the importance of not only individual health information but also the significance of social interactions with people we are exposed to, even people we may not consider as

  12. Predicting accurate line shape parameters for CO2 transitions

    The vibrational dependence of CO2 half-widths and line shifts are given by a modification of the model proposed by Gamache and Hartmann [Gamache R, Hartmann J-M. J Quant Spectrosc Radiat Transfer 2004;83:119]. This model allows the half-widths and line shifts for a ro-vibrational transition to be expressed in terms of the number of vibrational quanta exchanged in the transition raised to a power and a reference ro-vibrational transition. Calculations were made for 24 bands for lower rotational quantum numbers from 0 to 160 for N2-, O2-, air-, and self-collisions with CO2. These data were extrapolated to J″=200 to accommodate several databases. Comparison of the CRB calculations with measurement gives very high confidence in the data. In the model a Quantum Coordinate is defined by (c1 |Δν1|+c2 |Δν2|+c3|Δν3|)p. The power p is adjusted and a linear least-squares fit to the data by the model expression is made. The procedure is iterated on the correlation coefficient, R, until [|R|−1] is less than a threshold. The results demonstrate the appropriateness of the model. The model allows the determination of the slope and intercept as a function of rotational transition, broadening gas, and temperature. From the data of the fits, the half-width, line shift, and the temperature dependence of the half-width can be estimated for any ro-vibrational transition, allowing spectroscopic CO2 databases to have complete information for the line shape parameters. -- Highlights: • Development of a quantum coordinate model for the half-width and line shift. • Calculations of γ and δ for N2-, O2-, air-, and CO2–CO2 systems for 24 bands. • J″=0–160, bands up to Δν1=3, Δν2=5, Δν3=9, 9 temperatures from 200–2000 K. • γ, n, δ, prediction routines for all ro-vibrational transitions up to J″=200

  13. Fast and accurate dating of nuclear events using La-140/Ba-140 isotopic activity ratio.

    Yamba, Kassoum; Sanogo, Oumar; Kalinowski, Martin B; Nikkinen, Mika; Koulidiati, Jean

    2016-06-01

    This study reports on a fast and accurate assessment of zero time of certain nuclear events using La-140/Ba-140 isotopic activity ratio. For a non-steady nuclear fission reaction, the dating is not possible. For the hypothesis of a nuclear explosion and for a release from a steady state nuclear fission reaction the zero-times will differ. This assessment is fast, because we propose some constants that can be used directly for the calculation of zero time and its upper and lower age limits. The assessment is accurate because of the calculation of zero time using a mathematical method, namely the weighted least-squares method, to evaluate an average value of the age of a nuclear event. This was done using two databases that exhibit differences between the values of some nuclear parameters. As an example, the calculation method is applied for the detection of radionuclides La-140 and Ba-140 in May 2010 at the radionuclides station JPP37 (Okinawa Island, Japan). PMID:27058322

  14. Predicting the isotopic ratio of western European Precipitation using an isotope trajectory model

    Full text: Spatial and seasonal variations of isotopic ratios in precipitation across Western Europe are well documented. Locations of moisture uptake, transport pathways, condensation temperatures, and surface temperatures at source region and precipitation location all influence the water isotope cycle. Isotope cycle modelling has been included in Global Circulation Models (GCMs) in order to model all of the controlling factors. However, the relative importance of each of these processes remains unclear due to the difficulties in decoupling these processes in GCMs. A combination of a Lagrangian Particle Dispersion Model and an extended Rayleigh distillation theory model allows the effects of different atmospheric processes on isotopic fractionation to be investigated. This method has previously been used to model precipitation in Antarctica and Greenland with excellent results. However, there are added complications involved when modelling rainfall rather than snowfall, such as isotopic re-equilibration between falling raindrops and the surrounding water vapour. Lower latitude locations also experience more evaporation and re-evaporation along the path of a moist air parcel, increasing opportunities for fractionation. These models have been used to predict the hydrogen and oxygen isotope ratios of rainfall in the U.K and Ireland. The model results have been compared with measured isotopic data from daily rainfall samples in order to test how the modelled processes interact. A case study is presented which incorporates observed data collected throughout November 2005 at stations in Norwich, Birmingham and Dublin, together with the corresponding temporal model predictions at these localities. (author)

  15. Accurate First-Principles Spectra Predictions for Planetological and Astrophysical Applications at Various T-Conditions

    Rey, M.; Nikitin, A. V.; Tyuterev, V.

    2014-06-01

    Knowledge of near infrared intensities of rovibrational transitions of polyatomic molecules is essential for the modeling of various planetary atmospheres, brown dwarfs and for other astrophysical applications 1,2,3. For example, to analyze exoplanets, atmospheric models have been developed, thus making the need to provide accurate spectroscopic data. Consequently, the spectral characterization of such planetary objects relies on the necessity of having adequate and reliable molecular data in extreme conditions (temperature, optical path length, pressure). On the other hand, in the modeling of astrophysical opacities, millions of lines are generally involved and the line-by-line extraction is clearly not feasible in laboratory measurements. It is thus suggested that this large amount of data could be interpreted only by reliable theoretical predictions. There exists essentially two theoretical approaches for the computation and prediction of spectra. The first one is based on empirically-fitted effective spectroscopic models. Another way for computing energies, line positions and intensities is based on global variational calculations using ab initio surfaces. They do not yet reach the spectroscopic accuracy stricto sensu but implicitly account for all intramolecular interactions including resonance couplings in a wide spectral range. The final aim of this work is to provide reliable predictions which could be quantitatively accurate with respect to the precision of available observations and as complete as possible. All this thus requires extensive first-principles quantum mechanical calculations essentially based on three necessary ingredients which are (i) accurate intramolecular potential energy surface and dipole moment surface components well-defined in a large range of vibrational displacements and (ii) efficient computational methods combined with suitable choices of coordinates to account for molecular symmetry properties and to achieve a good numerical

  16. Improve accuracy and sensibility in glycan structure prediction by matching glycan isotope abundance

    Highlights: ► A glycan isotope pattern recognition strategy for glycomics. ► A new data preprocessing procedure to detect ion peaks in a giving MS spectrum. ► A linear soft margin SVM classification for isotope pattern recognition. - Abstract: Mass Spectrometry (MS) is a powerful technique for the determination of glycan structures and is capable of providing qualitative and quantitative information. Recent development in computational method offers an opportunity to use glycan structure databases and de novo algorithms for extracting valuable information from MS or MS/MS data. However, detecting low-intensity peaks that are buried in noisy data sets is still a challenge and an algorithm for accurate prediction and annotation of glycan structures from MS data is highly desirable. The present study describes a novel algorithm for glycan structure prediction by matching glycan isotope abundance (mGIA), which takes isotope masses, abundances, and spacing into account. We constructed a comprehensive database containing 808 glycan compositions and their corresponding isotope abundance. Unlike most previously reported methods, not only did we take into count the m/z values of the peaks but also their corresponding logarithmic Euclidean distance of the calculated and detected isotope vectors. Evaluation against a linear classifier, obtained by training mGIA algorithm with datasets of three different human tissue samples from Consortium for Functional Glycomics (CFG) in association with Support Vector Machine (SVM), was proposed to improve the accuracy of automatic glycan structure annotation. In addition, an effective data preprocessing procedure, including baseline subtraction, smoothing, peak centroiding and composition matching for extracting correct isotope profiles from MS data was incorporated. The algorithm was validated by analyzing the mouse kidney MS data from CFG, resulting in the identification of 6 more glycan compositions than the previous annotation

  17. Improve accuracy and sensibility in glycan structure prediction by matching glycan isotope abundance

    Xu Guang [College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan (China); National Research Council Canada, Ottawa, Ont., K1A 0R6 (Canada); Liu Xin [College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan (China); Liu Qingyan [National Research Council Canada, Ottawa, Ont., Canada K1A 0R6 (Canada); Zhou Yanhong, E-mail: yhzhou@mail.hust.edu.cn [College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan (China); Li Jianjun, E-mail: Jianjun.Li@nrc-cnrc.gc.ca [National Research Council Canada, Ottawa, Ont., Canada K1A 0R6 (Canada)

    2012-09-19

    Highlights: Black-Right-Pointing-Pointer A glycan isotope pattern recognition strategy for glycomics. Black-Right-Pointing-Pointer A new data preprocessing procedure to detect ion peaks in a giving MS spectrum. Black-Right-Pointing-Pointer A linear soft margin SVM classification for isotope pattern recognition. - Abstract: Mass Spectrometry (MS) is a powerful technique for the determination of glycan structures and is capable of providing qualitative and quantitative information. Recent development in computational method offers an opportunity to use glycan structure databases and de novo algorithms for extracting valuable information from MS or MS/MS data. However, detecting low-intensity peaks that are buried in noisy data sets is still a challenge and an algorithm for accurate prediction and annotation of glycan structures from MS data is highly desirable. The present study describes a novel algorithm for glycan structure prediction by matching glycan isotope abundance (mGIA), which takes isotope masses, abundances, and spacing into account. We constructed a comprehensive database containing 808 glycan compositions and their corresponding isotope abundance. Unlike most previously reported methods, not only did we take into count the m/z values of the peaks but also their corresponding logarithmic Euclidean distance of the calculated and detected isotope vectors. Evaluation against a linear classifier, obtained by training mGIA algorithm with datasets of three different human tissue samples from Consortium for Functional Glycomics (CFG) in association with Support Vector Machine (SVM), was proposed to improve the accuracy of automatic glycan structure annotation. In addition, an effective data preprocessing procedure, including baseline subtraction, smoothing, peak centroiding and composition matching for extracting correct isotope profiles from MS data was incorporated. The algorithm was validated by analyzing the mouse kidney MS data from CFG, resulting in the

  18. Modeling methodology for the accurate and prompt prediction of symptomatic events in chronic diseases.

    Pagán, Josué; Risco-Martín, José L; Moya, José M; Ayala, José L

    2016-08-01

    Prediction of symptomatic crises in chronic diseases allows to take decisions before the symptoms occur, such as the intake of drugs to avoid the symptoms or the activation of medical alarms. The prediction horizon is in this case an important parameter in order to fulfill the pharmacokinetics of medications, or the time response of medical services. This paper presents a study about the prediction limits of a chronic disease with symptomatic crises: the migraine. For that purpose, this work develops a methodology to build predictive migraine models and to improve these predictions beyond the limits of the initial models. The maximum prediction horizon is analyzed, and its dependency on the selected features is studied. A strategy for model selection is proposed to tackle the trade off between conservative but robust predictive models, with respect to less accurate predictions with higher horizons. The obtained results show a prediction horizon close to 40min, which is in the time range of the drug pharmacokinetics. Experiments have been performed in a realistic scenario where input data have been acquired in an ambulatory clinical study by the deployment of a non-intrusive Wireless Body Sensor Network. Our results provide an effective methodology for the selection of the future horizon in the development of prediction algorithms for diseases experiencing symptomatic crises. PMID:27260782

  19. A highly accurate predictive-adaptive method for lithium-ion battery remaining discharge energy prediction in electric vehicle applications

    Highlights: • An energy prediction (EP) method is introduced for battery ERDE determination. • EP determines ERDE through coupled prediction of future states, parameters, and output. • The PAEP combines parameter adaptation and prediction to update model parameters. • The PAEP provides improved ERDE accuracy compared with DC and other EP methods. - Abstract: In order to estimate the remaining driving range (RDR) in electric vehicles, the remaining discharge energy (ERDE) of the applied battery system needs to be precisely predicted. Strongly affected by the load profiles, the available ERDE varies largely in real-world applications and requires specific determination. However, the commonly-used direct calculation (DC) method might result in certain energy prediction errors by relating the ERDE directly to the current state of charge (SOC). To enhance the ERDE accuracy, this paper presents a battery energy prediction (EP) method based on the predictive control theory, in which a coupled prediction of future battery state variation, battery model parameter change, and voltage response, is implemented on the ERDE prediction horizon, and the ERDE is subsequently accumulated and real-timely optimized. Three EP approaches with different model parameter updating routes are introduced, and the predictive-adaptive energy prediction (PAEP) method combining the real-time parameter identification and the future parameter prediction offers the best potential. Based on a large-format lithium-ion battery, the performance of different ERDE calculation methods is compared under various dynamic profiles. Results imply that the EP methods provide much better accuracy than the traditional DC method, and the PAEP could reduce the ERDE error by more than 90% and guarantee the relative energy prediction error under 2%, proving as a proper choice in online ERDE prediction. The correlation of SOC estimation and ERDE calculation is then discussed to illustrate the importance of an

  20. Accurate measurement of neodymium isotopic composition using Neptune MC-ICP-MS

    Yueheng YANG; Hongfu ZHANG; Liewen XIE; Fuyuan WU

    2008-01-01

    This paper reports the measurement of the Neodymium isotopic composition by Neptune Multiple Collector Inductively Coupled Plasma Mass Spectrometry (MC-ICP-MS) over the last two years. Although there is concomitant Cerium in the chemical separation process, this has no significant influence on the Neodymium analysis. As for the sample containing small amounts of Samarium (Sm/Nd<0.04), direct calibration for isobaric interference and mass discrimina-tion by the exponential law can be obtained by assuming that Samarium mass discrimination is the same as that of Neodymium. Geological samples after traditional chemi-cal separation were measured by Neptune MC-ICP-MS and Thermal Ionization Mass Spectrometry (TIMS) respectively. The results show that Neptune MC-ICP-MS can measure Neodymium isotopic composition as precisely the TIMS does and is even more effective and less time-consuming than the TIMS Method.

  1. Hash: a program to accurately predict protein H{sup {alpha}} shifts from neighboring backbone shifts

    Zeng Jianyang, E-mail: zengjy@gmail.com [Tsinghua University, Institute for Interdisciplinary Information Sciences (China); Zhou Pei [Duke University Medical Center, Department of Biochemistry (United States); Donald, Bruce Randall [Duke University, Department of Computer Science (United States)

    2013-01-15

    Chemical shifts provide not only peak identities for analyzing nuclear magnetic resonance (NMR) data, but also an important source of conformational information for studying protein structures. Current structural studies requiring H{sup {alpha}} chemical shifts suffer from the following limitations. (1) For large proteins, the H{sup {alpha}} chemical shifts can be difficult to assign using conventional NMR triple-resonance experiments, mainly due to the fast transverse relaxation rate of C{sup {alpha}} that restricts the signal sensitivity. (2) Previous chemical shift prediction approaches either require homologous models with high sequence similarity or rely heavily on accurate backbone and side-chain structural coordinates. When neither sequence homologues nor structural coordinates are available, we must resort to other information to predict H{sup {alpha}} chemical shifts. Predicting accurate H{sup {alpha}} chemical shifts using other obtainable information, such as the chemical shifts of nearby backbone atoms (i.e., adjacent atoms in the sequence), can remedy the above dilemmas, and hence advance NMR-based structural studies of proteins. By specifically exploiting the dependencies on chemical shifts of nearby backbone atoms, we propose a novel machine learning algorithm, called Hash, to predict H{sup {alpha}} chemical shifts. Hash combines a new fragment-based chemical shift search approach with a non-parametric regression model, called the generalized additive model, to effectively solve the prediction problem. We demonstrate that the chemical shifts of nearby backbone atoms provide a reliable source of information for predicting accurate H{sup {alpha}} chemical shifts. Our testing results on different possible combinations of input data indicate that Hash has a wide rage of potential NMR applications in structural and biological studies of proteins.

  2. Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter.

    Samsudin, Firdaus; Parker, Joanne L; Sansom, Mark S P; Newstead, Simon; Fowler, Philip W

    2016-02-18

    Membrane transporters are critical modulators of drug pharmacokinetics, efficacy, and safety. One example is the proton-dependent oligopeptide transporter PepT1, also known as SLC15A1, which is responsible for the uptake of the ?-lactam antibiotics and various peptide-based prodrugs. In this study, we modeled the binding of various peptides to a bacterial homolog, PepTSt, and evaluated a range of computational methods for predicting the free energy of binding. Our results show that a hybrid approach (endpoint methods to classify peptides into good and poor binders and a theoretically exact method for refinement) is able to accurately predict affinities, which we validated using proteoliposome transport assays. Applying the method to a homology model of PepT1 suggests that the approach requires a high-quality structure to be accurate. Our study provides a blueprint for extending these computational methodologies to other pharmaceutically important transporter families. PMID:27028887

  3. Rapid yet accurate first principle based predictions of alkali halide crystal phases using alchemical perturbation

    Solovyeva, Alisa

    2016-01-01

    We assess the predictive power of alchemical perturbations for estimating fundamental properties in ionic crystals. Using density functional theory we have calculated formation energies, lattice constants, and bulk moduli for all sixteen iso-valence-electronic combinations of pure pristine alkali halides involving elements $A \\in \\{$Na, K, Rb, Cs$\\}$ and $X \\in \\{$F, Cl, Br, I$\\}$. For rock salt, zincblende and cesium chloride symmetry, alchemical Hellmann-Feynman derivatives, evaluated along lattice scans of sixteen reference crystals, have been obtained for all respective 16$\\times$15 combinations of reference and predicted target crystals. Mean absolute errors (MAE) are on par with density functional theory level of accuracy for energies and bulk modulus. Predicted lattice constants are less accurate. NaCl is the best reference salt for alchemical estimates of relative energies (MAE $<$ 40 meV/atom) while alkali fluorides are the worst. By contrast, lattice constants are predicted best using NaF as a re...

  4. Rapid and accurate prediction and scoring of water molecules in protein binding sites.

    Gregory A Ross

    Full Text Available Water plays a critical role in ligand-protein interactions. However, it is still challenging to predict accurately not only where water molecules prefer to bind, but also which of those water molecules might be displaceable. The latter is often seen as a route to optimizing affinity of potential drug candidates. Using a protocol we call WaterDock, we show that the freely available AutoDock Vina tool can be used to predict accurately the binding sites of water molecules. WaterDock was validated using data from X-ray crystallography, neutron diffraction and molecular dynamics simulations and correctly predicted 97% of the water molecules in the test set. In addition, we combined data-mining, heuristic and machine learning techniques to develop probabilistic water molecule classifiers. When applied to WaterDock predictions in the Astex Diverse Set of protein ligand complexes, we could identify whether a water molecule was conserved or displaced to an accuracy of 75%. A second model predicted whether water molecules were displaced by polar groups or by non-polar groups to an accuracy of 80%. These results should prove useful for anyone wishing to undertake rational design of new compounds where the displacement of water molecules is being considered as a route to improved affinity.

  5. Accurate mass measurements of short-lived isotopes with the MISTRAL rf spectrometer

    Toader, C F; Borcea, C; Doubre, H; Duma, M; Jacotin, M; Henry, S; Képinski, J F; Lebée, G; Le Scornet, G; Lunney, M D; Monsanglant, C; De Saint-Simon, M; Thibault, C

    1999-01-01

    The MISTRAL experiment has measured its first masses at ISOLDE. Installed in May 1997, this radiofrequency transmission spectrometer is to concentrate on nuclides with particularly short half-lives. MISTRAL received its first stable beam in October and first radioactive beam in November 1997. These first tests, with a plasma ion source, resulted in excellent isobaric separation and reasonable transmission. Further testing and development enabled first data taking in July 1998 on neutron-rich Na isotopes having half-lives as short as 31 ms.

  6. Can serum isotope levels accurately measure intestinal calcium absorption compared to gold-standard methods?

    Vreede, Andrew P; Jones, Andrea N; Hansen, Karen E

    2015-01-01

    Background Low fractional calcium absorption (FCA) contributes to osteoporosis but is not measured clinically, as the gold-standard method requires administration of two calcium tracers and a subsequent 24-h urine collection. We evaluated alternate methods to measure FCA, compared to the gold standard method. Methods We administered two stable calcium isotope tracers (~8 mg oral 44Ca and ~3 mg intravenous 42Ca) with breakfast to 20 fasting post-menopausal women (Cohort 1) 59 ± 7 years old wit...

  7. Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism.

    Chris A Kieslich

    Full Text Available HIV-1 entry into host cells is mediated by interactions between the V3-loop of viral glycoprotein gp120 and chemokine receptor CCR5 or CXCR4, collectively known as HIV-1 coreceptors. Accurate genotypic prediction of coreceptor usage is of significant clinical interest and determination of the factors driving tropism has been the focus of extensive study. We have developed a method based on nonlinear support vector machines to elucidate the interacting residue pairs driving coreceptor usage and provide highly accurate coreceptor usage predictions. Our models utilize centroid-centroid interaction energies from computationally derived structures of the V3-loop:coreceptor complexes as primary features, while additional features based on established rules regarding V3-loop sequences are also investigated. We tested our method on 2455 V3-loop sequences of various lengths and subtypes, and produce a median area under the receiver operator curve of 0.977 based on 500 runs of 10-fold cross validation. Our study is the first to elucidate a small set of specific interacting residue pairs between the V3-loop and coreceptors capable of predicting coreceptor usage with high accuracy across major HIV-1 subtypes. The developed method has been implemented as a web tool named CRUSH, CoReceptor USage prediction for HIV-1, which is available at http://ares.tamu.edu/CRUSH/.

  8. Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism

    Kieslich, Chris A.; Tamamis, Phanourios; Guzman, Yannis A.; Onel, Melis; Floudas, Christodoulos A.

    2016-01-01

    HIV-1 entry into host cells is mediated by interactions between the V3-loop of viral glycoprotein gp120 and chemokine receptor CCR5 or CXCR4, collectively known as HIV-1 coreceptors. Accurate genotypic prediction of coreceptor usage is of significant clinical interest and determination of the factors driving tropism has been the focus of extensive study. We have developed a method based on nonlinear support vector machines to elucidate the interacting residue pairs driving coreceptor usage and provide highly accurate coreceptor usage predictions. Our models utilize centroid-centroid interaction energies from computationally derived structures of the V3-loop:coreceptor complexes as primary features, while additional features based on established rules regarding V3-loop sequences are also investigated. We tested our method on 2455 V3-loop sequences of various lengths and subtypes, and produce a median area under the receiver operator curve of 0.977 based on 500 runs of 10-fold cross validation. Our study is the first to elucidate a small set of specific interacting residue pairs between the V3-loop and coreceptors capable of predicting coreceptor usage with high accuracy across major HIV-1 subtypes. The developed method has been implemented as a web tool named CRUSH, CoReceptor USage prediction for HIV-1, which is available at http://ares.tamu.edu/CRUSH/. PMID:26859389

  9. Highly accurate prediction of emotions surrounding the attacks of September 11, 2001 over 1-, 2-, and 7-year prediction intervals.

    Doré, Bruce P; Meksin, Robert; Mather, Mara; Hirst, William; Ochsner, Kevin N

    2016-06-01

    In the aftermath of a national tragedy, important decisions are predicated on judgments of the emotional significance of the tragedy in the present and future. Research in affective forecasting has largely focused on ways in which people fail to make accurate predictions about the nature and duration of feelings experienced in the aftermath of an event. Here we ask a related but understudied question: can people forecast how they will feel in the future about a tragic event that has already occurred? We found that people were strikingly accurate when predicting how they would feel about the September 11 attacks over 1-, 2-, and 7-year prediction intervals. Although people slightly under- or overestimated their future feelings at times, they nonetheless showed high accuracy in forecasting (a) the overall intensity of their future negative emotion, and (b) the relative degree of different types of negative emotion (i.e., sadness, fear, or anger). Using a path model, we found that the relationship between forecasted and actual future emotion was partially mediated by current emotion and remembered emotion. These results extend theories of affective forecasting by showing that emotional responses to an event of ongoing national significance can be predicted with high accuracy, and by identifying current and remembered feelings as independent sources of this accuracy. (PsycINFO Database Record PMID:27100309

  10. An accurate model for numerical prediction of piezoelectric energy harvesting from fluid structure interaction problems

    Piezoelectric energy harvesting (PEH) from ambient energy sources, particularly vibrations, has attracted considerable interest throughout the last decade. Since fluid flow has a high energy density, it is one of the best candidates for PEH. Indeed, a piezoelectric energy harvesting process from the fluid flow takes the form of natural three-way coupling of the turbulent fluid flow, the electromechanical effect of the piezoelectric material and the electrical circuit. There are some experimental and numerical studies about piezoelectric energy harvesting from fluid flow in literatures. Nevertheless, accurate modeling for predicting characteristics of this three-way coupling has not yet been developed. In the present study, accurate modeling for this triple coupling is developed and validated by experimental results. A new code based on this modeling in an openFOAM platform is developed. (paper)

  11. A Novel Method for Accurate Operon Predictions in All SequencedProkaryotes

    Price, Morgan N.; Huang, Katherine H.; Alm, Eric J.; Arkin, Adam P.

    2004-12-01

    We combine comparative genomic measures and the distance separating adjacent genes to predict operons in 124 completely sequenced prokaryotic genomes. Our method automatically tailors itself to each genome using sequence information alone, and thus can be applied to any prokaryote. For Escherichia coli K12 and Bacillus subtilis, our method is 85 and 83% accurate, respectively, which is similar to the accuracy of methods that use the same features but are trained on experimentally characterized transcripts. In Halobacterium NRC-1 and in Helicobacterpylori, our method correctly infers that genes in operons are separated by shorter distances than they are in E.coli, and its predictions using distance alone are more accurate than distance-only predictions trained on a database of E.coli transcripts. We use microarray data from sixphylogenetically diverse prokaryotes to show that combining intergenic distance with comparative genomic measures further improves accuracy and that our method is broadly effective. Finally, we survey operon structure across 124 genomes, and find several surprises: H.pylori has many operons, contrary to previous reports; Bacillus anthracis has an unusual number of pseudogenes within conserved operons; and Synechocystis PCC6803 has many operons even though it has unusually wide spacings between conserved adjacent genes.

  12. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the 'holy grail' of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies

  13. Development and Validation of a Multidisciplinary Tool for Accurate and Efficient Rotorcraft Noise Prediction (MUTE)

    Liu, Yi; Anusonti-Inthra, Phuriwat; Diskin, Boris

    2011-01-01

    A physics-based, systematically coupled, multidisciplinary prediction tool (MUTE) for rotorcraft noise was developed and validated with a wide range of flight configurations and conditions. MUTE is an aggregation of multidisciplinary computational tools that accurately and efficiently model the physics of the source of rotorcraft noise, and predict the noise at far-field observer locations. It uses systematic coupling approaches among multiple disciplines including Computational Fluid Dynamics (CFD), Computational Structural Dynamics (CSD), and high fidelity acoustics. Within MUTE, advanced high-order CFD tools are used around the rotor blade to predict the transonic flow (shock wave) effects, which generate the high-speed impulsive noise. Predictions of the blade-vortex interaction noise in low speed flight are also improved by using the Particle Vortex Transport Method (PVTM), which preserves the wake flow details required for blade/wake and fuselage/wake interactions. The accuracy of the source noise prediction is further improved by utilizing a coupling approach between CFD and CSD, so that the effects of key structural dynamics, elastic blade deformations, and trim solutions are correctly represented in the analysis. The blade loading information and/or the flow field parameters around the rotor blade predicted by the CFD/CSD coupling approach are used to predict the acoustic signatures at far-field observer locations with a high-fidelity noise propagation code (WOPWOP3). The predicted results from the MUTE tool for rotor blade aerodynamic loading and far-field acoustic signatures are compared and validated with a variation of experimental data sets, such as UH60-A data, DNW test data and HART II test data.

  14. Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons

    Ihm, Yungok [University of Tennessee (UTK) and Oak Ridge National Laboratory (ORNL); Cooper, Valentino R [ORNL; Gallego, Nidia C [ORNL; Contescu, Cristian I [ORNL; Morris, James R [ORNL

    2014-01-01

    We demonstrate a successful, efficient framework for predicting gas adsorption properties in real materials based on first-principles calculations, with a specific comparison of experiment and theory for methane adsorption in activated carbons. These carbon materials have different pore size distributions, leading to a variety of uptake characteristics. Utilizing these distributions, we accurately predict experimental uptakes and heats of adsorption without empirical potentials or lengthy simulations. We demonstrate that materials with smaller pores have higher heats of adsorption, leading to a higher gas density in these pores. This pore-size dependence must be accounted for, in order to predict and understand the adsorption behavior. The theoretical approach combines: (1) ab initio calculations with a van der Waals density functional to determine adsorbent-adsorbate interactions, and (2) a thermodynamic method that predicts equilibrium adsorption densities by directly incorporating the calculated potential energy surface in a slit pore model. The predicted uptake at P=20 bar and T=298 K is in excellent agreement for all five activated carbon materials used. This approach uses only the pore-size distribution as an input, with no fitting parameters or empirical adsorbent-adsorbate interactions, and thus can be easily applied to other adsorbent-adsorbate combinations.

  15. LogGPO: An accurate communication model for performance prediction of MPI programs

    CHEN WenGuang; ZHAI JiDong; ZHANG Jin; ZHENG WeiMin

    2009-01-01

    Message passing interface (MPI) is the de facto standard in writing parallel scientific applications on distributed memory systems. Performance prediction of MPI programs on current or future parallel sys-terns can help to find system bottleneck or optimize programs. To effectively analyze and predict per-formance of a large and complex MPI program, an efficient and accurate communication model is highly needed. A series of communication models have been proposed, such as the LogP model family, which assume that the sending overhead, message transmission, and receiving overhead of a communication is not overlapped and there is a maximum overlap degree between computation and communication. However, this assumption does not always hold for MPI programs because either sending or receiving overhead introduced by MPI implementations can decrease potential overlap for large messages. In this paper, we present a new communication model, named LogGPO, which captures the potential overlap between computation with communication of MPI programs. We design and implement a trace-driven simulator to verify the LogGPO model by predicting performance of point-to-point communication and two real applications CG and Sweep3D. The average prediction errors of LogGPO model are 2.4% and 2.0% for these two applications respectively, while the average prediction errors of LogGP model are 38.3% and 9.1% respectively.

  16. The MIDAS touch for Accurately Predicting the Stress-Strain Behavior of Tantalum

    Jorgensen, S. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-03-02

    Testing the behavior of metals in extreme environments is not always feasible, so material scientists use models to try and predict the behavior. To achieve accurate results it is necessary to use the appropriate model and material-specific parameters. This research evaluated the performance of six material models available in the MIDAS database [1] to determine at which temperatures and strain-rates they perform best, and to determine to which experimental data their parameters were optimized. Additionally, parameters were optimized for the Johnson-Cook model using experimental data from Lassila et al [2].

  17. An accurate and efficient numerical framework for adaptive numerical weather prediction

    Tumolo, G

    2014-01-01

    We present an accurate and efficient discretization approach for the adaptive discretization of typical model equations employed in numerical weather prediction. A semi-Lagrangian approach is combined with the TR-BDF2 semi-implicit time discretization method and with a spatial discretization based on adaptive discontinuous finite elements. The resulting method has full second order accuracy in time and can employ polynomial bases of arbitrarily high degree in space, is unconditionally stable and can effectively adapt the number of degrees of freedom employed in each element, in order to balance accuracy and computational cost. The p-adaptivity approach employed does not require remeshing, therefore it is especially suitable for applications, such as numerical weather prediction, in which a large number of physical quantities are associated with a given mesh. Furthermore, although the proposed method can be implemented on arbitrary unstructured and nonconforming meshes, even its application on simple Cartesian...

  18. Accurate measurements of 129I concentration by isotope dilution using MC-ICPMS for half-life determination

    Determining the 129I concentration, a long-lived radionuclide present in spent nuclear fuel, is a major issue for nuclear waste disposal purpose. 129I also has to be measured in numerous environmental, nuclear and biological samples. To be able to accurately determine the 129I concentration, an analytical method based on the use of a multicollector-inductively coupled plasma mass spectrometer (MC-ICPMS) combined with an isotope dilution technique using an 127I spike, was developed. First, the influence of different media (HNO3, NaOH and TMAH) on natural 127I signal intensity and stability and on memory effects was studied. Then an analytical procedure was developed by taking into account the correction of blanks and interferences. Tellurium was chosen for instrumental mass bias correction, as no certified standards with suitable 127I/129I ratio are available. Finally, the results, reproducibility and uncertainties obtained for the 129I concentration determined by isotope dilution with a 127I spike are presented and discussed. The final expanded relative uncertainty obtained for the iodine-129 concentration was lower than 0.7% (k = 1). This precise 129I determination in association with further activity measurements of this nuclide on the same sample will render it possible to determine a new value of the 129I half-life with a reduced uncertainty (0.76%, k = 1).

  19. Accurate measurements of {sup 129}I concentration by isotope dilution using MC-ICPMS for half-life determination

    Isnard, Helene; Nonell, Anthony; Marie, Mylene [Commissariat a l' Energie Atomique et aux Energies alternatives (CEA), Gif Sur Yvette (France). DEN, DPC, SEARS, LANIE; Chartier, Frederic [Commissariat a l' Energie Atomique et aux Energies alternatives (CEA), Gif Sur Yvette (France). DEN, DPC

    2016-05-01

    Determining the {sup 129}I concentration, a long-lived radionuclide present in spent nuclear fuel, is a major issue for nuclear waste disposal purpose. {sup 129}I also has to be measured in numerous environmental, nuclear and biological samples. To be able to accurately determine the {sup 129}I concentration, an analytical method based on the use of a multicollector-inductively coupled plasma mass spectrometer (MC-ICPMS) combined with an isotope dilution technique using an {sup 127}I spike, was developed. First, the influence of different media (HNO{sub 3}, NaOH and TMAH) on natural {sup 127}I signal intensity and stability and on memory effects was studied. Then an analytical procedure was developed by taking into account the correction of blanks and interferences. Tellurium was chosen for instrumental mass bias correction, as no certified standards with suitable {sup 127}I/{sup 129}I ratio are available. Finally, the results, reproducibility and uncertainties obtained for the {sup 129}I concentration determined by isotope dilution with a {sup 127}I spike are presented and discussed. The final expanded relative uncertainty obtained for the iodine-129 concentration was lower than 0.7% (k = 1). This precise {sup 129}I determination in association with further activity measurements of this nuclide on the same sample will render it possible to determine a new value of the {sup 129}I half-life with a reduced uncertainty (0.76%, k = 1).

  20. Physical modeling of real-world slingshots for accurate speed predictions

    Yeats, Bob

    2016-01-01

    We discuss the physics and modeling of latex-rubber slingshots. The goal is to get accurate speed predictions inspite of the significant real world difficulties of force drift, force hysteresis, rubber ageing, and the very non- linear, non-ideal, force vs. pull distance curves of slingshot rubber bands. Slingshots are known to shoot faster under some circumstances when the bands are tapered rather than having constant width and stiffness. We give both qualitative understanding and numerical predictions of this effect. We consider two models. The first is based on conservation of energy and is easier to implement, but cannot determine the speeds along the rubber bands without making assumptions. The second, treats the bands as a series of mass points subject to being pulled by immediately adjacent mass points according to how much the rubber has been stretched on the two adjacent sides. This is a classic many-body F=ma problem but convergence requires using a particular numerical technique. It gives accurate p...

  1. Accurate Prediction of Radiation Exposures of Workers Involved in the Transport of NORM

    A study of the radiation exposures encountered by workers involved in the transport of minerals and mineral concentrates containing radionuclides of natural origin was undertaken during 2008–2012. Hundreds of measurements were made during road, rail and marine transport of NORM between mining and processing sites in Australia and within and between ports in Australia, China and Japan. The investigation was focused on minerals and mineral concentrates containing thorium and uranium (including ilmenite, rutile, zircon and monazite). It was found that the use of the ‘exclusion’ factor of 10 for the concentrations of radionuclides in natural materials in the IAEA Transport Regulations is appropriate and is to be maintained. The dose rates from all potential pathways of exposure of workers could be accurately predicted, based on the concentrations of thorium and uranium in the transported material. These dose rates remain the same, irrespective of whether the transport is by road, rail or sea. The information presented in the paper allows, by the use of simple charts, the accurate prediction of doses to workers involved in the transport of NORM. It is suggested that it can be used in any assessments of exposures of workers that may be required prior to the start of the NORM transport process, by both regulatory bodies and by the mining and mineral processing industry. (author)

  2. Accurate prediction of helix interactions and residue contacts in membrane proteins.

    Hönigschmid, Peter; Frishman, Dmitrij

    2016-04-01

    Accurate prediction of intra-molecular interactions from amino acid sequence is an important pre-requisite for obtaining high-quality protein models. Over the recent years, remarkable progress in this area has been achieved through the application of novel co-variation algorithms, which eliminate transitive evolutionary connections between residues. In this work we present a new contact prediction method for α-helical transmembrane proteins, MemConP, in which evolutionary couplings are combined with a machine learning approach. MemConP achieves a substantially improved accuracy (precision: 56.0%, recall: 17.5%, MCC: 0.288) compared to the use of either machine learning or co-evolution methods alone. The method also achieves 91.4% precision, 42.1% recall and a MCC of 0.490 in predicting helix-helix interactions based on predicted contacts. The approach was trained and rigorously benchmarked by cross-validation and independent testing on up-to-date non-redundant datasets of 90 and 30 experimental three dimensional structures, respectively. MemConP is a standalone tool that can be downloaded together with the associated training data from http://webclu.bio.wzw.tum.de/MemConP. PMID:26851352

  3. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

    Shvab, I.; Sadus, Richard J., E-mail: rsadus@swin.edu.au [Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122 (Australia)

    2013-11-21

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm{sup 3} for a wide range of temperatures (298–650 K) and pressures (0.1–700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  4. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models

    Blackman, Jonathan; Field, Scott E.; Galley, Chad R.; Szilágyi, Béla; Scheel, Mark A.; Tiglio, Manuel; Hemberger, Daniel A.

    2015-09-01

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic -2Yℓm waveform modes resolved by the NR code up to ℓ=8 . We compare our surrogate model to effective one body waveforms from 50 M⊙ to 300 M⊙ for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

  5. Fast and accurate prediction of numerical relativity waveforms from binary black hole mergers using surrogate models

    Blackman, Jonathan; Galley, Chad R; Szilagyi, Bela; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-01-01

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. In this paper, we construct an accurate and fast-to-evaluate surrogate model for numerical relativity (NR) waveforms from non-spinning binary black hole coalescences with mass ratios from $1$ to $10$ and durations corresponding to about $15$ orbits before merger. Our surrogate, which is built using reduced order modeling techniques, is distinct from traditional modeling efforts. We find that the full multi-mode surrogate model agrees with waveforms generated by NR to within the numerical error of the NR code. In particular, we show that our modeling strategy produces surrogates which can correctly predict NR waveforms that were {\\em not} used for the surrogate's training. For all practical purposes, then, the surrogate waveform model is equivalent to the high-accuracy, large-scale simulation waveform but can be evaluated in a millisecond to a second dependin...

  6. Improvement of a land surface model for accurate prediction of surface energy and water balances

    In order to predict energy and water balances between the biosphere and atmosphere accurately, sophisticated schemes to calculate evaporation and adsorption processes in the soil and cloud (fog) water deposition on vegetation were implemented in the one-dimensional atmosphere-soil-vegetation model including CO2 exchange process (SOLVEG2). Performance tests in arid areas showed that the above schemes have a significant effect on surface energy and water balances. The framework of the above schemes incorporated in the SOLVEG2 and instruction for running the model are documented. With further modifications of the model to implement the carbon exchanges between the vegetation and soil, deposition processes of materials on the land surface, vegetation stress-growth-dynamics etc., the model is suited to evaluate an effect of environmental loads to ecosystems by atmospheric pollutants and radioactive substances under climate changes such as global warming and drought. (author)

  7. A fast and accurate method to predict 2D and 3D aerodynamic boundary layer flows

    A quasi-simultaneous interaction method is applied to predict 2D and 3D aerodynamic flows. This method is suitable for offshore wind turbine design software as it is a very accurate and computationally reasonably cheap method. This study shows the results for a NACA 0012 airfoil. The two applied solvers converge to the experimental values when the grid is refined. We also show that in separation the eigenvalues remain positive thus avoiding the Goldstein singularity at separation. In 3D we show a flow over a dent in which separation occurs. A rotating flat plat is used to show the applicability of the method for rotating flows. The shown capabilities of the method indicate that the quasi-simultaneous interaction method is suitable for design methods for offshore wind turbine blades

  8. In vitro transcription accurately predicts lac repressor phenotype in vivo in Escherichia coli

    Matthew Almond Sochor

    2014-07-01

    Full Text Available A multitude of studies have looked at the in vivo and in vitro behavior of the lac repressor binding to DNA and effector molecules in order to study transcriptional repression, however these studies are not always reconcilable. Here we use in vitro transcription to directly mimic the in vivo system in order to build a self consistent set of experiments to directly compare in vivo and in vitro genetic repression. A thermodynamic model of the lac repressor binding to operator DNA and effector is used to link DNA occupancy to either normalized in vitro mRNA product or normalized in vivo fluorescence of a regulated gene, YFP. An accurate measurement of repressor, DNA and effector concentrations were made both in vivo and in vitro allowing for direct modeling of the entire thermodynamic equilibrium. In vivo repression profiles are accurately predicted from the given in vitro parameters when molecular crowding is considered. Interestingly, our measured repressor–operator DNA affinity differs significantly from previous in vitro measurements. The literature values are unable to replicate in vivo binding data. We therefore conclude that the repressor-DNA affinity is much weaker than previously thought. This finding would suggest that in vitro techniques that are specifically designed to mimic the in vivo process may be necessary to replicate the native system.

  9. Measuring solar reflectance Part I: Defining a metric that accurately predicts solar heat gain

    Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul

    2010-05-14

    Solar reflectance can vary with the spectral and angular distributions of incident sunlight, which in turn depend on surface orientation, solar position and atmospheric conditions. A widely used solar reflectance metric based on the ASTM Standard E891 beam-normal solar spectral irradiance underestimates the solar heat gain of a spectrally selective 'cool colored' surface because this irradiance contains a greater fraction of near-infrared light than typically found in ordinary (unconcentrated) global sunlight. At mainland U.S. latitudes, this metric RE891BN can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {le} 5:12 [23{sup o}]) by as much as 89 W m{sup -2}, and underestimate its peak surface temperature by up to 5 K. Using R{sub E891BN} to characterize roofs in a building energy simulation can exaggerate the economic value N of annual cool-roof net energy savings by as much as 23%. We define clear-sky air mass one global horizontal ('AM1GH') solar reflectance R{sub g,0}, a simple and easily measured property that more accurately predicts solar heat gain. R{sub g,0} predicts the annual peak solar heat gain of a roof or pavement to within 2 W m{sup -2}, and overestimates N by no more than 3%. R{sub g,0} is well suited to rating the solar reflectances of roofs, pavements and walls. We show in Part II that R{sub g,0} can be easily and accurately measured with a pyranometer, a solar spectrophotometer or version 6 of the Solar Spectrum Reflectometer.

  10. Highly Accurate Prediction of Protein-Protein Interactions via Incorporating Evolutionary Information and Physicochemical Characteristics.

    Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Gui, Jie; Nie, Ru

    2016-01-01

    Protein-protein interactions (PPIs) occur at almost all levels of cell functions and play crucial roles in various cellular processes. Thus, identification of PPIs is critical for deciphering the molecular mechanisms and further providing insight into biological processes. Although a variety of high-throughput experimental techniques have been developed to identify PPIs, existing PPI pairs by experimental approaches only cover a small fraction of the whole PPI networks, and further, those approaches hold inherent disadvantages, such as being time-consuming, expensive, and having high false positive rate. Therefore, it is urgent and imperative to develop automatic in silico approaches to predict PPIs efficiently and accurately. In this article, we propose a novel mixture of physicochemical and evolutionary-based feature extraction method for predicting PPIs using our newly developed discriminative vector machine (DVM) classifier. The improvements of the proposed method mainly consist in introducing an effective feature extraction method that can capture discriminative features from the evolutionary-based information and physicochemical characteristics, and then a powerful and robust DVM classifier is employed. To the best of our knowledge, it is the first time that DVM model is applied to the field of bioinformatics. When applying the proposed method to the Yeast and Helicobacter pylori (H. pylori) datasets, we obtain excellent prediction accuracies of 94.35% and 90.61%, respectively. The computational results indicate that our method is effective and robust for predicting PPIs, and can be taken as a useful supplementary tool to the traditional experimental methods for future proteomics research. PMID:27571061

  11. An Accurate Calculation of the Big-Bang Prediction for the Abundance of Primordial Helium

    López, R E; Lopez, Robert E.; Turner, Michael S.

    1999-01-01

    Within the standard model of particle physics and cosmology we have calculated the big-bang prediction for the primordial abundance of Helium to a theoretical uncertainty of $0.1 \\pct$ $(\\delta Y_P = \\pm 0.0002)$. At this accuracy the uncertainty in the abundance is dominated by the experimental uncertainty in the neutron mean lifetime, $\\tau_n = 885.3 \\pm 2.0 \\rm{sec}$. The following physical effects were included in the calculation: the zero and finite-temperature radiative, Coulomb and finite-nucleon mass corrections to the weak rates; order-$\\alpha$ quantum-electrodynamic correction to the plasma density, electron mass, and neutrino temperature; and incomplete neutrino decoupling. New results for the finite-temperature radiative correction and the QED plasma correction were used. In addition, we wrote a new and independent nucleosynthesis code to control numerical errors to less than 0.1\\pct. Our predictions for the \\EL[4]{He} abundance are summarized with an accurate fitting formula. Summarizing our work...

  12. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina.

    Maturana, Matias I; Apollo, Nicholas V; Hadjinicolaou, Alex E; Garrett, David J; Cloherty, Shaun L; Kameneva, Tatiana; Grayden, David B; Ibbotson, Michael R; Meffin, Hamish

    2016-04-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron's electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  13. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina.

    Matias I Maturana

    2016-04-01

    Full Text Available Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants. Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron's electrical receptive field (ERF, i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy.

  14. Can CO2 assimilation in maize leaves be predicted accurately from chlorophyll fluorescence analysis?

    Edwards, G E; Baker, N R

    1993-08-01

    Analysis is made of the energetics of CO2 fixation, the photochemical quantum requirement per CO2 fixed, and sinks for utilising reductive power in the C4 plant maize. CO2 assimilation is the primary sink for energy derived from photochemistry, whereas photorespiration and nitrogen assimilation are relatively small sinks, particularly in developed leaves. Measurement of O2 exchange by mass spectrometry and CO2 exchange by infrared gas analysis under varying levels of CO2 indicate that there is a very close relationship between the true rate of O2 evolution from PS II and the net rate of CO2 fixation. Consideration is given to measurements of the quantum yields of PS II (φ PS II) from fluorescence analysis and of CO2 assimilation ([Formula: see text]) in maize over a wide range of conditions. The[Formula: see text] ratio was found to remain reasonably constant (ca. 12) over a range of physiological conditions in developed leaves, with varying temperature, CO2 concentrations, light intensities (from 5% to 100% of full sunlight), and following photoinhibition under high light and low temperature. A simple model for predicting CO2 assimilation from fluorescence parameters is presented and evaluated. It is concluded that under a wide range of conditions fluorescence parameters can be used to predict accurately and rapidly CO2 assimilation rates in maize. PMID:24317706

  15. ChIP-seq Accurately Predicts Tissue-Specific Activity of Enhancers

    Visel, Axel; Blow, Matthew J.; Li, Zirong; Zhang, Tao; Akiyama, Jennifer A.; Holt, Amy; Plajzer-Frick, Ingrid; Shoukry, Malak; Wright, Crystal; Chen, Feng; Afzal, Veena; Ren, Bing; Rubin, Edward M.; Pennacchio, Len A.

    2009-02-01

    A major yet unresolved quest in decoding the human genome is the identification of the regulatory sequences that control the spatial and temporal expression of genes. Distant-acting transcriptional enhancers are particularly challenging to uncover since they are scattered amongst the vast non-coding portion of the genome. Evolutionary sequence constraint can facilitate the discovery of enhancers, but fails to predict when and where they are active in vivo. Here, we performed chromatin immunoprecipitation with the enhancer-associated protein p300, followed by massively-parallel sequencing, to map several thousand in vivo binding sites of p300 in mouse embryonic forebrain, midbrain, and limb tissue. We tested 86 of these sequences in a transgenic mouse assay, which in nearly all cases revealed reproducible enhancer activity in those tissues predicted by p300 binding. Our results indicate that in vivo mapping of p300 binding is a highly accurate means for identifying enhancers and their associated activities and suggest that such datasets will be useful to study the role of tissue-specific enhancers in human biology and disease on a genome-wide scale.

  16. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina

    Maturana, Matias I.; Apollo, Nicholas V.; Hadjinicolaou, Alex E.; Garrett, David J.; Cloherty, Shaun L.; Kameneva, Tatiana; Grayden, David B.; Ibbotson, Michael R.; Meffin, Hamish

    2016-01-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron’s electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  17. Energy expenditure during level human walking: seeking a simple and accurate predictive solution.

    Ludlow, Lindsay W; Weyand, Peter G

    2016-03-01

    Accurate prediction of the metabolic energy that walking requires can inform numerous health, bodily status, and fitness outcomes. We adopted a two-step approach to identifying a concise, generalized equation for predicting level human walking metabolism. Using literature-aggregated values we compared 1) the predictive accuracy of three literature equations: American College of Sports Medicine (ACSM), Pandolf et al., and Height-Weight-Speed (HWS); and 2) the goodness-of-fit possible from one- vs. two-component descriptions of walking metabolism. Literature metabolic rate values (n = 127; speed range = 0.4 to 1.9 m/s) were aggregated from 25 subject populations (n = 5-42) whose means spanned a 1.8-fold range of heights and a 4.2-fold range of weights. Population-specific resting metabolic rates (V̇o2 rest) were determined using standardized equations. Our first finding was that the ACSM and Pandolf et al. equations underpredicted nearly all 127 literature-aggregated values. Consequently, their standard errors of estimate (SEE) were nearly four times greater than those of the HWS equation (4.51 and 4.39 vs. 1.13 ml O2·kg(-1)·min(-1), respectively). For our second comparison, empirical best-fit relationships for walking metabolism were derived from the data set in one- and two-component forms for three V̇o2-speed model types: linear (∝V(1.0)), exponential (∝V(2.0)), and exponential/height (∝V(2.0)/Ht). We found that the proportion of variance (R(2)) accounted for, when averaged across the three model types, was substantially lower for one- vs. two-component versions (0.63 ± 0.1 vs. 0.90 ± 0.03) and the predictive errors were nearly twice as great (SEE = 2.22 vs. 1.21 ml O2·kg(-1)·min(-1)). Our final analysis identified the following concise, generalized equation for predicting level human walking metabolism: V̇o2 total = V̇o2 rest + 3.85 + 5.97·V(2)/Ht (where V is measured in m/s, Ht in meters, and V̇o2 in ml O2·kg(-1)·min(-1)). PMID:26679617

  18. A hydrogen gas-water equilibration method produces accurate and precise stable hydrogen isotope ratio measurements in nutrition studies

    Stable hydrogen isotope methodology is used in nutrition studies to measure growth, breast milk intake, and energy requirement. Isotope ratio MS is the best instrumentation to measure the stable hydrogen isotope ratios in physiological fluids. Conventional methods to convert physiological fluids to ...

  19. A sensitive and accurate method for determination of radium isotopes in environmental samples by alpha-spectrometry

    A sensitive and accurate method for determination of radium isotopes in water and soil samples by alpha-spectrometry has been developed. Ra-225, which is in equilibrium with its mother 229Th, was used as a yield tracer. Radium in water samples was preconcentrated by coprecipitation with BaSO4 and iron (III) hydroxide at pH 8-9 using ammonia solution, isolated from uranium, thorium and iron using a Microthene-TOPO chromatography column at 8 M HCl, separated from barium in a cation-exchange resin column using 0.05 M 1,2-cyclo hexylene- dinitrilo-tetraacetic acid monohydrate at pH 8.5 as an eluant, electrodeposited on a stainless steel disc in a medium of 0.17 M (NH4)2C2O4 at pH 2.6 and current density of 400 mA cm-2, and counted by α-spectrometry. Radium in soil samples was fused with Na2CO3 and Na2O2 at 600 degree C, leached with HNO3, HCl and HF, and. preconcentrated by coprecipitation with BaSO4 at pH 3. The procedure for further separation, purification electrodeposition and measurement of radium in soil samples was same as that for water samples.

  20. Towards accurate cosmological predictions for rapidly oscillating scalar fields as dark matter

    Ureña-López, L Arturo

    2015-01-01

    As we are entering the era of precision cosmology, it is necessary to count on accurate cosmological predictions from any proposed model of dark matter. In this paper we present a novel approach to the cosmological evolution of scalar fields that eases their analytic and numerical analysis at the background and at the linear order of perturbations. We apply the method to a scalar field endowed with a quadratic potential and revisit its properties as dark matter. Some of the results known in the literature are recovered, and a better understanding of the physical properties of the model is provided. It is shown that the Jeans wavenumber defined as $k_J = a \\sqrt{mH}$ is directly related to the suppression of linear perturbations at wavenumbers $k>k_J$. We also discuss some semi-analytical results that are well satisfied by the full numerical solutions obtained from an amended version of the CMB code CLASS. Finally we draw some of the implications that this new treatment of the equations of motion may have in t...

  1. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

    Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-09-18

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases). PMID:26430979

  2. Cluster abundance in chameleon $f(R)$ gravity I: toward an accurate halo mass function prediction

    Cataneo, Matteo; Lombriser, Lucas; Li, Baojiu

    2016-01-01

    We refine the mass and environment dependent spherical collapse model of chameleon $f(R)$ gravity by calibrating a phenomenological correction inspired by the parameterized post-Friedmann framework against high-resolution $N$-body simulations. We employ our method to predict the corresponding modified halo mass function, and provide fitting formulas to calculate the fractional enhancement of the $f(R)$ halo abundance with respect to that of General Relativity (GR) within a precision of $\\lesssim 5\\%$ from the results obtained in the simulations. Similar accuracy can be achieved for the full $f(R)$ mass function on the condition that the modeling of the reference GR abundance of halos is accurate at the percent level. We use our fits to forecast constraints on the additional scalar degree of freedom of the theory, finding that upper bounds competitive with current Solar System tests are within reach of cluster number count analyses from ongoing and upcoming surveys at much larger scales. Importantly, the flexi...

  3. Accurate and Simplified Prediction of AVF for Delay and Energy Efficient Cache Design

    An-Guo Ma; Yu Cheng; Zuo-Cheng Xing

    2011-01-01

    With continuous technology scaling, on-chip structures are becoming more and more susceptible to soft errors. Architectural vulnerability factor (AVF) has been introduced to quantify the architectural vulnerability of on-chip structures to soft errors. Recent studies have found that designing soft error protection techniques with the awareness of AVF is greatly helpful to achieve a tradeoff between performance and reliability for several structures (i.e., issue queue, reorder buffer). Cache is one of the most susceptible components to soft errors and is commonly protected with error correcting codes (ECC). However, protecting caches closer to the processor (i.e., L1 data cache (L1D)) using ECC could result in high overhead. Protecting caches without accurate knowledge of the vulnerability characteristics may lead to over-protection. Therefore, designing AVF-aware ECC is attractive for designers to balance among performance, power and reliability for cache, especially at early design stage. In this paper, we improve the methodology of cache AVF computation and develop a new AVF estimation framework, soft error reliability analysis based on SimpleScalar. Then we characterize dynamic vulnerability behavior of L1D and detect the correlations between LID AVF and various performance metrics. We propose to employ Bayesian additive regression trees to accurately model the variation of L1D AVF and to quantitatively explain the important effects of several key performance metrics on L1D AVF. Then, we employ bump hunting technique to reduce the complexity of L1D AVF prediction and extract some simple selecting rules based on several key performance metrics, thus enabling a simplified and fast estimation of L1D AVF. Based on the simplified and fast estimation of L1D AVF, intervals of high L1D AVF can be identified online, enabling us to develop the AVF-aware ECC technique to reduce the overhead of ECC. Experimental results show that compared with traditional ECC technique

  4. RCWIM - an improved global water isotope pattern prediction model using fuzzy climatic clustering regionalization

    Terzer, Stefan; Araguás-Araguás, Luis; Wassenaar, Leonard I.; Aggarwal, Pradeep K.

    2013-04-01

    Prediction of geospatial H and O isotopic patterns in precipitation has become increasingly important to diverse disciplines beyond hydrology, such as climatology, ecology, food authenticity, and criminal forensics, because these two isotopes of rainwater often control the terrestrial isotopic spatial patterns that facilitate the linkage of products (food, wildlife, water) to origin or movement (food, criminalistics). Currently, spatial water isotopic pattern prediction relies on combined regression and interpolation techniques to create gridded datasets by using data obtained from the Global Network of Isotopes In Precipitation (GNIP). However, current models suffer from two shortcomings: (a) models may have limited covariates and/or parameterization fitted to a global domain, which results in poor predictive outcomes at regional scales, or (b) the spatial domain is intentionally restricted to regional settings, and thereby of little use in providing information at global geospatial scales. Here we present a new global climatically regionalized isotope prediction model which overcomes these limitations through the use of fuzzy clustering of climatic data subsets, allowing us to better identify and customize appropriate covariates and their multiple regression coefficients instead of aiming for a one-size-fits-all global fit (RCWIM - Regionalized Climate Cluster Water Isotope Model). The new model significantly reduces the point-based regression residuals and results in much lower overall isotopic prediction uncertainty, since residuals are interpolated onto the regression surface. The new precipitation δ2H and δ18O isoscape model is available on a global scale at 10 arc-minutes spatial and at monthly, seasonal and annual temporal resolution, and will provide improved predicted stable isotope values used for a growing number of applications. The model further provides a flexible framework for future improvements using regional climatic clustering.

  5. Unilateral Prostate Cancer Cannot be Accurately Predicted in Low-Risk Patients

    Purpose: Hemiablative therapy (HAT) is increasing in popularity for treatment of patients with low-risk prostate cancer (PCa). The validity of this therapeutic modality, which exclusively treats PCa within a single prostate lobe, rests on accurate staging. We tested the accuracy of unilaterally unremarkable biopsy findings in cases of low-risk PCa patients who are potential candidates for HAT. Methods and Materials: The study population consisted of 243 men with clinical stage ≤T2a, a prostate-specific antigen (PSA) concentration of <10 ng/ml, a biopsy-proven Gleason sum of ≤6, and a maximum of 2 ipsilateral positive biopsy results out of 10 or more cores. All men underwent a radical prostatectomy, and pathology stage was used as the gold standard. Univariable and multivariable logistic regression models were tested for significant predictors of unilateral, organ-confined PCa. These predictors consisted of PSA, %fPSA (defined as the quotient of free [uncomplexed] PSA divided by the total PSA), clinical stage (T2a vs. T1c), gland volume, and number of positive biopsy cores (2 vs. 1). Results: Despite unilateral stage at biopsy, bilateral or even non-organ-confined PCa was reported in 64% of all patients. In multivariable analyses, no variable could clearly and independently predict the presence of unilateral PCa. This was reflected in an overall accuracy of 58% (95% confidence interval, 50.6-65.8%). Conclusions: Two-thirds of patients with unilateral low-risk PCa, confirmed by clinical stage and biopsy findings, have bilateral or non-organ-confined PCa at radical prostatectomy. This alarming finding questions the safety and validity of HAT.

  6. Predictive isotopic biogeochemistry: hydrocarbons from anoxic marine basins

    Freeman, K. H.; Wakeham, S. G.; Hayes, J. M.

    1994-01-01

    Carbon isotopic compositions were determined for individual hydrocarbons in water column and sediment samples from the Cariaco Trench and Black Sea. In order to identify hydrocarbons derived from phytoplankton, the isotopic compositions expected for biomass of autotrophic organisms living in surface waters of both localities were calculated based on the concentrations of CO2(aq) and the isotopic compositions of dissolved inorganic carbon. These calculated values are compared to measured delta values for particulate organic carbon and for individual hydrocarbon compounds. Specifically, we find that lycopane is probably derived from phytoplankton and that diploptene is derived from the lipids of chemoautotrophs living above the oxic/anoxic boundary. Three acyclic isoprenoids that have been considered markers for methanogens, pentamethyleicosane and two hydrogenated squalenes, have different delta values and apparently do not derive from a common source. Based on the concentration profiles and isotopic compositions, the C31 and C33 n-alkanes and n-alkenes have a similar source, and both may have a planktonic origin. If so, previously assigned terrestrial origins of organic matter in some Black Sea sediments may be erroneous.

  7. Polymorph stability prediction: On the importance of accurate structures: A case study of pyrazinamide

    Wahlberg, N.; Ciochon, P.; Petříček, Václav; Madsen, A. O.

    2014-01-01

    Roč. 14, č. 1 (2014), s. 381-388. ISSN 1528-7483 Institutional support: RVO:68378271 Keywords : accurate structures * disorder * twinning Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 4.891, year: 2014

  8. Accurate experimental determination of the isotope effects on the triple point temperature of water. I. Dependence on the 2H abundance

    Faghihi, V.; Peruzzi, A.; Aerts-Bijma, A. T.; Jansen, H. G.; Spriensma, J. J.; van Geel, J.; Meijer, H. A. J.

    2015-12-01

    Variation in the isotopic composition of water is one of the major contributors to uncertainty in the realization of the triple point of water (TPW). Although the dependence of the TPW on the isotopic composition of the water has been known for years, there is still a lack of a detailed and accurate experimental determination of the values for the correction constants. This paper is the first of two articles (Part I and Part II) that address quantification of isotope abundance effects on the triple point temperature of water. In this paper, we describe our experimental assessment of the 2H isotope effect. We manufactured five triple point cells with prepared water mixtures with a range of 2H isotopic abundances encompassing widely the natural abundance range, while the 18O and 17O isotopic abundance were kept approximately constant and the 18O  -  17O ratio was close to the Meijer-Li relationship for natural waters. The selected range of 2H isotopic abundances led to cells that realised TPW temperatures between approximately  -140 μK to  +2500 μK with respect to the TPW temperature as realized by VSMOW (Vienna Standard Mean Ocean Water). Our experiment led to determination of the value for the δ2H correction parameter of A2H  =  673 μK / (‰ deviation of δ2H from VSMOW) with a combined uncertainty of 4 μK (k  =  1, or 1σ).

  9. Towards more accurate wind and solar power prediction by improving NWP model physics

    Steiner, Andrea; Köhler, Carmen; von Schumann, Jonas; Ritter, Bodo

    2014-05-01

    The growing importance and successive expansion of renewable energies raise new challenges for decision makers, economists, transmission system operators, scientists and many more. In this interdisciplinary field, the role of Numerical Weather Prediction (NWP) is to reduce the errors and provide an a priori estimate of remaining uncertainties associated with the large share of weather-dependent power sources. For this purpose it is essential to optimize NWP model forecasts with respect to those prognostic variables which are relevant for wind and solar power plants. An improved weather forecast serves as the basis for a sophisticated power forecasts. Consequently, a well-timed energy trading on the stock market, and electrical grid stability can be maintained. The German Weather Service (DWD) currently is involved with two projects concerning research in the field of renewable energy, namely ORKA*) and EWeLiNE**). Whereas the latter is in collaboration with the Fraunhofer Institute (IWES), the project ORKA is led by energy & meteo systems (emsys). Both cooperate with German transmission system operators. The goal of the projects is to improve wind and photovoltaic (PV) power forecasts by combining optimized NWP and enhanced power forecast models. In this context, the German Weather Service aims to improve its model system, including the ensemble forecasting system, by working on data assimilation, model physics and statistical post processing. This presentation is focused on the identification of critical weather situations and the associated errors in the German regional NWP model COSMO-DE. First steps leading to improved physical parameterization schemes within the NWP-model are presented. Wind mast measurements reaching up to 200 m height above ground are used for the estimation of the (NWP) wind forecast error at heights relevant for wind energy plants. One particular problem is the daily cycle in wind speed. The transition from stable stratification during

  10. Accurate wavelength prediction of photonic crystal resonant reflection and applications in refractive index measurement

    Hermannsson, Pétur Gordon; Vannahme, Christoph; Smith, Cameron L. C.;

    2014-01-01

    superstrate materials. The importance of accounting for material dispersion in order to obtain accurate simulation results is highlighted, and a method for doing so using an iterative approach is demonstrated. Furthermore, an application for the model is demonstrated, in which the material dispersion of a...

  11. A machine learning approach to the accurate prediction of multi-leaf collimator positional errors

    Carlson, Joel N. K.; Park, Jong Min; Park, So-Yeon; In Park, Jong; Choi, Yunseok; Ye, Sung-Joon

    2016-03-01

    Discrepancies between planned and delivered movements of multi-leaf collimators (MLCs) are an important source of errors in dose distributions during radiotherapy. In this work we used machine learning techniques to train models to predict these discrepancies, assessed the accuracy of the model predictions, and examined the impact these errors have on quality assurance (QA) procedures and dosimetry. Predictive leaf motion parameters for the models were calculated from the plan files, such as leaf position and velocity, whether the leaf was moving towards or away from the isocenter of the MLC, and many others. Differences in positions between synchronized DICOM-RT planning files and DynaLog files reported during QA delivery were used as a target response for training of the models. The final model is capable of predicting MLC positions during delivery to a high degree of accuracy. For moving MLC leaves, predicted positions were shown to be significantly closer to delivered positions than were planned positions. By incorporating predicted positions into dose calculations in the TPS, increases were shown in gamma passing rates against measured dose distributions recorded during QA delivery. For instance, head and neck plans with 1%/2 mm gamma criteria had an average increase in passing rate of 4.17% (SD  =  1.54%). This indicates that the inclusion of predictions during dose calculation leads to a more realistic representation of plan delivery. To assess impact on the patient, dose volumetric histograms (DVH) using delivered positions were calculated for comparison with planned and predicted DVHs. In all cases, predicted dose volumetric parameters were in closer agreement to the delivered parameters than were the planned parameters, particularly for organs at risk on the periphery of the treatment area. By incorporating the predicted positions into the TPS, the treatment planner is given a more realistic view of the dose distribution as it will truly be

  12. A machine learning approach to the accurate prediction of multi-leaf collimator positional errors.

    Carlson, Joel N K; Park, Jong Min; Park, So-Yeon; Park, Jong In; Choi, Yunseok; Ye, Sung-Joon

    2016-03-21

    Discrepancies between planned and delivered movements of multi-leaf collimators (MLCs) are an important source of errors in dose distributions during radiotherapy. In this work we used machine learning techniques to train models to predict these discrepancies, assessed the accuracy of the model predictions, and examined the impact these errors have on quality assurance (QA) procedures and dosimetry. Predictive leaf motion parameters for the models were calculated from the plan files, such as leaf position and velocity, whether the leaf was moving towards or away from the isocenter of the MLC, and many others. Differences in positions between synchronized DICOM-RT planning files and DynaLog files reported during QA delivery were used as a target response for training of the models. The final model is capable of predicting MLC positions during delivery to a high degree of accuracy. For moving MLC leaves, predicted positions were shown to be significantly closer to delivered positions than were planned positions. By incorporating predicted positions into dose calculations in the TPS, increases were shown in gamma passing rates against measured dose distributions recorded during QA delivery. For instance, head and neck plans with 1%/2 mm gamma criteria had an average increase in passing rate of 4.17% (SD  =  1.54%). This indicates that the inclusion of predictions during dose calculation leads to a more realistic representation of plan delivery. To assess impact on the patient, dose volumetric histograms (DVH) using delivered positions were calculated for comparison with planned and predicted DVHs. In all cases, predicted dose volumetric parameters were in closer agreement to the delivered parameters than were the planned parameters, particularly for organs at risk on the periphery of the treatment area. By incorporating the predicted positions into the TPS, the treatment planner is given a more realistic view of the dose distribution as it will truly be

  13. Rapid, accurate and precise measurement of the isotopic composition of atmospheric gases: A generalized GC-IRMS solution

    The measurement of the isotopic composition of individual gas species in air is an analytical challenge faced by researchers in many disciplines. The existence of many different types of air (atmospheric air, dissolved air, air bubbles in ice, soil air, growth chamber atmospheres) and the enormous dynamic range of concentrations makes the problem difficult. The recent combination of gas chromatography with isotope ratio mass spectrometry (GC-IRMS) has allowed the solution of many previously difficult or intractable problems of this sort. Interest is divided between analysis of trace gases (CO2, CH4, N2O and CH3Cl) and the major species (N2, O2 and Ar). Recent instrumental developments have allowed us to assemble a generalized GC-IRMS approach capable of high precision isotopic analysis of both trace and major species at natural and enriched abundances, while permitting high throughput automated analysis using sample containers compatible with field collection

  14. Stable isotope labeling by amino acids in cell culture, SILAC, as a simple and accurate approach to expression proteomics

    Ong, S.E.; Blagoev, B.; Kratchmarova, I.;

    2002-01-01

    . Here we describe a method, termed SILAC, for stable isotope labeling by amino acids in cell culture, for the in vivo incorporation of specific amino acids into all mammalian proteins. Mammalian cell lines are grown in media lacking a standard essential amino acid but supplemented with a non......Quantitative proteomics has traditionally been performed by two-dimensional gel electrophoresis, but recently, mass spectrometric methods based on stable isotope quantitation have shown great promise for the simultaneous and automated identification and quantitation of complex protein mixtures......-radioactive, isotopically labeled form of that amino acid, in this case deuterated leucine (Leu-d3). We find that growth of cells maintained in these media is no different from growth in normal media as evidenced by cell morphology, doubling time, and ability to differentiate. Complete incorporation of Leu-d3 occurred...

  15. LOCUSTRA: accurate prediction of local protein structure using a two-layer support vector machine approach.

    Zimmermann, Olav; Hansmann, Ulrich H E

    2008-09-01

    Constraint generation for 3d structure prediction and structure-based database searches benefit from fine-grained prediction of local structure. In this work, we present LOCUSTRA, a novel scheme for the multiclass prediction of local structure that uses two layers of support vector machines (SVM). Using a 16-letter structural alphabet from de Brevern et al. (Proteins: Struct., Funct., Bioinf. 2000, 41, 271-287), we assess its prediction ability for an independent test set of 222 proteins and compare our method to three-class secondary structure prediction and direct prediction of dihedral angles. The prediction accuracy is Q16=61.0% for the 16 classes of the structural alphabet and Q3=79.2% for a simple mapping to the three secondary classes helix, sheet, and coil. We achieve a mean phi(psi) error of 24.74 degrees (38.35 degrees) and a median RMSDA (root-mean-square deviation of the (dihedral) angles) per protein chain of 52.1 degrees. These results compare favorably with related approaches. The LOCUSTRA web server is freely available to researchers at http://www.fz-juelich.de/nic/cbb/service/service.php. PMID:18763837

  16. How accurate do markets predict the outcome of an event? The Euro 2000 soccer championships experiment

    Schmidt, Carsten; Werwatz, Axel

    2002-01-01

    For the Euro 2000 Soccer Championships an experimental asset market was condueted, with traders buying and selling contracts on the winners of individual matches. Market-generated probabilities are compared to professional bet quotas, and factors that are responsible for the quality of the market prognosis are identified. The comparison shows, that the market is more accurate than the random predictor and slightly better than professional bet quotas, in the sense of mean square error. Moreove...

  17. Accurate Prediction of the Ammonia Probes of a Variable Proton-to-Electron Mass Ratio

    Owens, Alec; Thiel, Walter; Špirko, Vladimir

    2015-01-01

    A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of $^{14}$NH$_3$, $^{15}$NH$_3$, $^{14}$ND$_3$, and $^{15}$ND$_3$ is carried out variationally using the TROVE approach. Variational calculations are robust and accurate, offering a new way to compute sensitivity coefficients. Particular attention is paid to the $\\Delta k=\\pm 3$ transitions between the accidentally coinciding rotation-inversion energy levels of the $\

  18. PconsD: ultra rapid, accurate model quality assessment for protein structure prediction

    Skwark, M. J.; Elofsson, A.

    2013-01-01

    Clustering methods are often needed for accurately assessing the quality of modeled protein structures. Recent blind evaluation of quality assessment methods in CASP10 showed that there is very little difference between many different methods as far as ranking models and selecting best model are concerned. When comparing many models the computational cost of the model comparison can become significant. Here, we present PconsD, a very fast, stream-computing method for distance-driven model qua...

  19. Accurate microRNA target prediction correlates with protein repression levels

    Simossis Victor A

    2009-09-01

    Full Text Available Abstract Background MicroRNAs are small endogenously expressed non-coding RNA molecules that regulate target gene expression through translation repression or messenger RNA degradation. MicroRNA regulation is performed through pairing of the microRNA to sites in the messenger RNA of protein coding genes. Since experimental identification of miRNA target genes poses difficulties, computational microRNA target prediction is one of the key means in deciphering the role of microRNAs in development and disease. Results DIANA-microT 3.0 is an algorithm for microRNA target prediction which is based on several parameters calculated individually for each microRNA and combines conserved and non-conserved microRNA recognition elements into a final prediction score, which correlates with protein production fold change. Specifically, for each predicted interaction the program reports a signal to noise ratio and a precision score which can be used as an indication of the false positive rate of the prediction. Conclusion Recently, several computational target prediction programs were benchmarked based on a set of microRNA target genes identified by the pSILAC method. In this assessment DIANA-microT 3.0 was found to achieve the highest precision among the most widely used microRNA target prediction programs reaching approximately 66%. The DIANA-microT 3.0 prediction results are available online in a user friendly web server at http://www.microrna.gr/microT

  20. Selective, accurate, and timely self-invalidation using last-touch prediction

    Lai, An-Chow; Falsafi, Babak

    2000-01-01

    Communication in cache-coherent distributed shared memory (DSM) often requires invalidating (or writing back) cached copies of a memory block, incurring high overheads. This paper proposes Last-Touch Predictors (LTPs) that learn and predict the “last touch” to a memory block by one processor before the block is accessed and subsequently invalidated by another. By predicting a last-touch and (self-)invalidating the block in advance, an LTP hides the invalidation time, significantly reduc...

  1. Sensor Data Fusion for Accurate Cloud Presence Prediction Using Dempster-Shafer Evidence Theory

    Jesse S. Jin

    2010-10-01

    Full Text Available Sensor data fusion technology can be used to best extract useful information from multiple sensor observations. It has been widely applied in various applications such as target tracking, surveillance, robot navigation, signal and image processing. This paper introduces a novel data fusion approach in a multiple radiation sensor environment using Dempster-Shafer evidence theory. The methodology is used to predict cloud presence based on the inputs of radiation sensors. Different radiation data have been used for the cloud prediction. The potential application areas of the algorithm include renewable power for virtual power station where the prediction of cloud presence is the most challenging issue for its photovoltaic output. The algorithm is validated by comparing the predicted cloud presence with the corresponding sunshine occurrence data that were recorded as the benchmark. Our experiments have indicated that comparing to the approaches using individual sensors, the proposed data fusion approach can increase correct rate of cloud prediction by ten percent, and decrease unknown rate of cloud prediction by twenty three percent.

  2. Predictive Framework and Experimental Tests of the Kinetic Isotope Effect at Redox-Active Interfaces

    Kavner, A.; John, S.; Black, J. R.

    2013-12-01

    Electrochemical reactions provide a compelling framework to study kinetic isotope effects because redox-related processes are important for a wide variety of geological and environmental processes. In the laboratory, electrochemical reaction rates can be electronically controlled and measured in the laboratory using a potentiostat. This enables variation of redox reactions rates independent of changes in chemistry and, and the resulting isotope compositions of reactants and products can be separated and analyzed. In the past years, a series of experimental studies have demonstrated a large, light, and tunable kinetic isotope effect during electrodeposition of metal Fe, Zn, Li, Cu, and Mo from a variety of solutions (e.g. Black et al., 2009, 2010, 2011). A theoretical framework based on Marcus kinetic theory predicts a voltage-dependent kinetic isotope effect (Kavner et al., 2005, 2008), however while this framework was able to predict the tunable nature of the effect, it was not able to simultaneously predict absolute reaction rates and relative isotope rates. Here we present a more complete development of a statistical mechanical framework for simple interfacial redox reactions, which includes isotopic behavior. The framework is able to predict a kinetic isotope effect as a function of temperature and reaction rate, starting with three input parameters: a single reorganization energy which describes the overall kinetics of the electron transfer reaction, and the equilibrium reduced partition function ratios for heavy and light isotopes in the product and reactant phases. We show the framework, elucidate some of the predictions, and show direct comparisons against isotope fractionation data obtained during laboratory and natural environment redox processes. A. Kavner, A. Shahar, F. Bonet, J. Simon and E. Young (2005) Geochim. Cosmochim. Acta, 69(12), 2971-2979. A. Kavner, S. G. John, S. Sass, and E. A. Boyle (2008), Geochim. Cosmochim. Acta, vol 72, pp. 1731

  3. Accurate determination of Curium and Californium isotopic ratios by inductively coupled plasma quadrupole mass spectrometry (ICP-QMS) in 248Cm samples for transmutation studies

    The French Atomic Energy Commission has carried out several experiments including the mini-INCA (INcineration of Actinides) project for the study of minor-actinide transmutation processes in high intensity thermal neutron fluxes, in view of proposing solutions to reduce the radiotoxicity of long-lived nuclear wastes. In this context, a Cm sample enriched in 248Cm (∼97 %) was irradiated in thermal neutron flux at the High Flux Reactor (HFR) of the Laue-Langevin Institute (ILL). This work describes a quadrupole ICP-MS (ICP-QMS) analytical procedure for precise and accurate isotopic composition determination of Cm before sample irradiation and of Cm and Cf after sample irradiation. The factors that affect the accuracy and reproducibility of isotopic ratio measurements by ICP-QMS, such as peak centre correction, detector dead time, mass bias, abundance sensitivity and hydrides formation, instrumental background, and memory blank were carefully evaluated and corrected. Uncertainties of the isotopic ratios, taking into account internal precision of isotope ratio measurements, peak tailing, and hydrides formations ranged from 0.3% to 1.3%. This uncertainties range is quite acceptable for the nuclear data to be used in transmutation studies.

  4. Accurate determination of Curium and Californium isotopic ratios by inductively coupled plasma quadrupole mass spectrometry (ICP-QMS) in Cm-248 samples for transmutation studies

    The French Atomic Energy Commission has carried out several experiments including the mini-INCA (Incineration of Actinides) project for the study of minor-actinide transmutation processes in high intensity thermal neutron fluxes, in view of proposing solutions to reduce the radiotoxicity of long-lived nuclear wastes. In this context, a Cm sample enriched in 248Cm (similar to 97%) was irradiated in thermal neutron flux at the High Flux Reactor (HFR) of the Laue-Langevin Institute (ILL). This work describes a quadrupole ICP-MS (ICP-QMS) analytical procedure for precise and accurate isotopic composition determination of Cm before sample irradiation and of Cm and Cf after sample irradiation. The factors that affect the accuracy and reproducibility of isotopic ratio measurements by ICP-QMS, such as peak centre correction, detector dead time, mass bias, abundance sensitivity and hydrides formation, instrumental background, and memory blank were carefully evaluated and corrected. Uncertainties of the isotopic ratios, taking into account internal precision of isotope ratio measurements, peak tailing, and hydrides' formations ranged from 0. 3% to 1. 3%. This uncertainties' range is quite acceptable for the nuclear data to be used in transmutation studies. (authors)

  5. Empirical approaches to more accurately predict benthic-pelagic coupling in biogeochemical ocean models

    Dale, Andy; Stolpovsky, Konstantin; Wallmann, Klaus

    2016-04-01

    The recycling and burial of biogenic material in the sea floor plays a key role in the regulation of ocean chemistry. Proper consideration of these processes in ocean biogeochemical models is becoming increasingly recognized as an important step in model validation and prediction. However, the rate of organic matter remineralization in sediments and the benthic flux of redox-sensitive elements are difficult to predict a priori. In this communication, examples of empirical benthic flux models that can be coupled to earth system models to predict sediment-water exchange in the open ocean are presented. Large uncertainties hindering further progress in this field include knowledge of the reactivity of organic carbon reaching the sediment, the importance of episodic variability in bottom water chemistry and particle rain rates (for both the deep-sea and margins) and the role of benthic fauna. How do we meet the challenge?

  6. LocARNA-P: Accurate boundary prediction and improved detection of structural RNAs

    Will, Sebastian; Joshi, Tejal; Hofacker, Ivo L.;

    2012-01-01

    from AUC 0.71 to AUC 0.87, significantly reduces the cost of successive analysis steps. The ready-to-use software tool LocARNA-P produces structure-based multiple RNA alignments with associated columnwise STARs and predicts ncRNA boundaries. We provide additional results, a web server for Loc...... on sequence and structure similarity; we refer to these structure-based alignment reliabilities as STARs. The columnwise STARs of alignments, or STAR profiles, provide a versatile tool for the manual and automatic analysis of ncRNAs. In particular, we improve the boundary prediction of the widely...

  7. Accurate Prediction of Transposon-Derived piRNAs by Integrating Various Sequential and Physicochemical Features

    Luo, Longqiang; Li, Dingfang; Zhang, Wen; Tu, Shikui; Zhu, Xiaopeng; Tian, Gang

    2016-01-01

    Background Piwi-interacting RNA (piRNA) is the largest class of small non-coding RNA molecules. The transposon-derived piRNA prediction can enrich the research contents of small ncRNAs as well as help to further understand generation mechanism of gamete. Methods In this paper, we attempt to differentiate transposon-derived piRNAs from non-piRNAs based on their sequential and physicochemical features by using machine learning methods. We explore six sequence-derived features, i.e. spectrum profile, mismatch profile, subsequence profile, position-specific scoring matrix, pseudo dinucleotide composition and local structure-sequence triplet elements, and systematically evaluate their performances for transposon-derived piRNA prediction. Finally, we consider two approaches: direct combination and ensemble learning to integrate useful features and achieve high-accuracy prediction models. Results We construct three datasets, covering three species: Human, Mouse and Drosophila, and evaluate the performances of prediction models by 10-fold cross validation. In the computational experiments, direct combination models achieve AUC of 0.917, 0.922 and 0.992 on Human, Mouse and Drosophila, respectively; ensemble learning models achieve AUC of 0.922, 0.926 and 0.994 on the three datasets. Conclusions Compared with other state-of-the-art methods, our methods can lead to better performances. In conclusion, the proposed methods are promising for the transposon-derived piRNA prediction. The source codes and datasets are available in S1 File. PMID:27074043

  8. Precise and accurate isotopic analysis of microscopic uranium-oxide grains using LA-MC-ICP-MS

    Lloyd, Nicholas S.; Parrish, Randall R.; Horstwood, Matthew S.A.; Chenery, Simon R.N.

    2009-01-01

    Uranium isotope (235U, 236U, 238U) ratios were determined for microscopic uranium-oxide grains using laser-ablation multi-collector inductively-coupled-plasma mass-spectrometry (LA-MC-ICP-MS). The grains were retrieved from contaminated soil and dust samples. The analytical technique utilised is rapid, requires minimal sample preparation, and is well suited for nuclear forensic applications. Precision and accuracy were assessed by replicate analyses of natural uraninite grains: relative uncer...

  9. Safe surgery: how accurate are we at predicting intra-operative blood loss?

    2012-02-01

    Introduction Preoperative estimation of intra-operative blood loss by both anaesthetist and operating surgeon is a criterion of the World Health Organization\\'s surgical safety checklist. The checklist requires specific preoperative planning when anticipated blood loss is greater than 500 mL. The aim of this study was to assess the accuracy of surgeons and anaesthetists at predicting intra-operative blood loss. Methods A 6-week prospective study of intermediate and major operations in an academic medical centre was performed. An independent observer interviewed surgical and anaesthetic consultants and registrars, preoperatively asking each to predict expected blood loss in millilitre. Intra-operative blood loss was measured and compared with these predictions. Parameters including the use of anticoagulation and anti-platelet therapy as well as intra-operative hypothermia and hypotension were recorded. Results One hundred sixty-eight operations were included in the study, including 142 elective and 26 emergency operations. Blood loss was predicted to within 500 mL of measured blood loss in 89% of cases. Consultant surgeons tended to underestimate blood loss, doing so in 43% of all cases, while consultant anaesthetists were more likely to overestimate (60% of all operations). Twelve patients (7%) had underestimation of blood loss of more than 500 mL by both surgeon and anaesthetist. Thirty per cent (n = 6\\/20) of patients requiring transfusion of a blood product within 24 hours of surgery had blood loss underestimated by more than 500 mL by both surgeon and anaesthetist. There was no significant difference in prediction between patients on anti-platelet or anticoagulation therapy preoperatively and those not on the said therapies. Conclusion Predicted intra-operative blood loss was within 500 mL of measured blood loss in 89% of operations. In 30% of patients who ultimately receive a blood transfusion, both the surgeon and anaesthetist significantly underestimate

  10. Accurate and efficient target prediction using a potency-sensitive influence-relevance voter

    Lusci, Alessandro; Browning, Michael; Fooshee, David; Swamidass, Joshua; Baldi, Pierre

    2015-01-01

    Background A number of algorithms have been proposed to predict the biological targets of diverse molecules. Some are structure-based, but the most common are ligand-based and use chemical fingerprints and the notion of chemical similarity. These methods tend to be computationally faster than others, making them particularly attractive tools as the amount of available data grows. Results Using a ChEMBL-derived database covering 490,760 molecule-protein interactions and 3236 protein targets, w...

  11. Bedside tracer gas technique accurately predicts outcome in aspiration of spontaneous pneumothorax

    Kiely, D; Ansari, S.; Davey, W.; Mahadevan, V.; Taylor, G.; Seaton, D

    2001-01-01

    BACKGROUND—There is no technique in general use that reliably predicts the outcome of manual aspiration of spontaneous pneumothorax. We have hypothesised that the absence of a pleural leak at the time of aspiration will identify a group of patients in whom immediate discharge is unlikely to be complicated by early lung re-collapse and have tested this hypothesis by using a simple bedside tracer gas technique.
METHODS—Eighty four episodes of primary spontaneous pneumothora...

  12. nuMap: A Web Platform for Accurate Prediction of Nucleosome Positioning

    Alharbi, Bader A.; Alshammari, Thamir H.; Felton, Nathan L.; Zhurkin, Victor B.; Cui, Feng

    2014-01-01

    Nucleosome positioning is critical for gene expression and of major biological interest. The high cost of experimentally mapping nucleosomal arrangement signifies the need for computational approaches to predict nucleosome positions at high resolution. Here, we present a web-based application to fulfill this need by implementing two models, YR and W/S schemes, for the translational and rotational positioning of nucleosomes, respectively. Our methods are based on sequence-dependent anisotropic...

  13. Accurate single-sequence prediction of solvent accessible surface area using local and global features.

    Faraggi, Eshel; Zhou, Yaoqi; Kloczkowski, Andrzej

    2014-11-01

    We present a new approach for predicting the Accessible Surface Area (ASA) using a General Neural Network (GENN). The novelty of the new approach lies in not using residue mutation profiles generated by multiple sequence alignments as descriptive inputs. Instead we use solely sequential window information and global features such as single-residue and two-residue compositions of the chain. The resulting predictor is both highly more efficient than sequence alignment-based predictors and of comparable accuracy to them. Introduction of the global inputs significantly helps achieve this comparable accuracy. The predictor, termed ASAquick, is tested on predicting the ASA of globular proteins and found to perform similarly well for so-called easy and hard cases indicating generalizability and possible usability for de-novo protein structure prediction. The source code and a Linux executables for GENN and ASAquick are available from Research and Information Systems at http://mamiris.com, from the SPARKS Lab at http://sparks-lab.org, and from the Battelle Center for Mathematical Medicine at http://mathmed.org. PMID:25204636

  14. Accurate structure prediction of peptide–MHC complexes for identifying highly immunogenic antigens

    Park, Min-Sun; Park, Sung Yong; Miller, Keith R.; Collins, Edward J.; Lee, Ha Youn

    2013-11-01

    Designing an optimal HIV-1 vaccine faces the challenge of identifying antigens that induce a broad immune capacity. One factor to control the breadth of T cell responses is the surface morphology of a peptide–MHC complex. Here, we present an in silico protocol for predicting peptide–MHC structure. A robust signature of a conformational transition was identified during all-atom molecular dynamics, which results in a model with high accuracy. A large test set was used in constructing our protocol and we went another step further using a blind test with a wild-type peptide and two highly immunogenic mutants, which predicted substantial conformational changes in both mutants. The center residues at position five of the analogs were configured to be accessible to solvent, forming a prominent surface, while the residue of the wild-type peptide was to point laterally toward the side of the binding cleft. We then experimentally determined the structures of the blind test set, using high resolution of X-ray crystallography, which verified predicted conformational changes. Our observation strongly supports a positive association of the surface morphology of a peptide–MHC complex to its immunogenicity. Our study offers the prospect of enhancing immunogenicity of vaccines by identifying MHC binding immunogens.

  15. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure. PMID:19950907

  16. Accurate prediction of interfacial residues in two-domain proteins using evolutionary information: implications for three-dimensional modeling.

    Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy

    2014-07-01

    With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions. PMID:24375512

  17. Accurate experimental determination of the isotope effects on the triple point temperature of water. II. Combined dependence on the 18O and 17O abundances

    Faghihi, V.; Kozicki, M.; Aerts-Bijma, A. T.; Jansen, H. G.; Spriensma, J. J.; Peruzzi, A.; Meijer, H. A. J.

    2015-12-01

    This paper is the second of two articles on the quantification of isotope effects on the triple point temperature of water. In this second article, we address the combined effects of 18O and 17O isotopes. We manufactured five triple point cells with waters with 18O and 17O abundances exceeding widely the natural abundance range while maintaining their natural 18O/17O relationship. The 2H isotopic abundance was kept close to that of VSMOW (Vienna Standard Mean Ocean Water). These cells realized triple point temperatures ranging between  -220 μK to 1420 μK with respect to the temperature realized by a triple point cell filled with VSMOW. Our experiment allowed us to determine an accurate and reliable value for the newly defined combined 18, 17O correction parameter of AO  =  630 μK with a combined uncertainty of 10 μK. To apply this correction, only the 18O abundance of the TPW needs to be known (and the water needs to be of natural origin). Using the results of our two articles, we recommend a correction equation along with the coefficient values for isotopic compositions differing from that of VSMOW and compare the effect of this new equation on a number of triple point cells from the literature and from our own institute. Using our correction equation, the uncertainty in the isotope correction for triple point cell waters used around the world will be  <1 μK.

  18. Can magnetic resonance imaging accurately predict concordant pain provocation during provocative disc injection?

    To correlate magnetic resonance (MR) image findings with pain response by provocation discography in patients with discogenic low back pain, with an emphasis on the combination analysis of a high intensity zone (HIZ) and disc contour abnormalities. Sixty-two patients (aged 17-68 years) with axial low back pain that was likely to be disc related underwent lumbar discography (178 discs tested). The MR images were evaluated for disc degeneration, disc contour abnormalities, HIZ, and endplate abnormalities. Based on the combination of an HIZ and disc contour abnormalities, four classes were determined: (1) normal or bulging disc without HIZ; (2) normal or bulging disc with HIZ; (3) disc protrusion without HIZ; (4) disc protrusion with HIZ. These MR image findings and a new combined MR classification were analyzed in the base of concordant pain determined by discography. Disc protrusion with HIZ [sensitivity 45.5%; specificity 97.8%; positive predictive value (PPV), 87.0%] correlated significantly with concordant pain provocation (P < 0.01). A normal or bulging disc with HIZ was not associated with reproduction of pain. Disc degeneration (sensitivity 95.4%; specificity 38.8%; PPV 33.9%), disc protrusion (sensitivity 68.2%; specificity 80.6%; PPV 53.6%), and HIZ (sensitivity 56.8%; specificity 83.6%; PPV 53.2%) were not helpful in the identification of a disc with concordant pain. The proposed MR classification is useful to predict a disc with concordant pain. Disc protrusion with HIZ on MR imaging predicted positive discography in patients with discogenic low back pain. (orig.)

  19. Can magnetic resonance imaging accurately predict concordant pain provocation during provocative disc injection?

    Kang, Chang Ho; Kim, Yun Hwan; Kim, Jung Hyuk; Chung, Kyoo Byung; Sung, Deuk Jae [Korea University Anam Hospital, Korea University College of Medicine, Department of Radiology, Seoul (Korea); Lee, Sang-Heon [Korea University Anam Hospital, Korea University College of Medicine, Department of Physical Medicine and Rehabilitation, Seoul (Korea); Derby, Richard [Spinal Diagnostics and Treatment Center, Daly City, CA (United States); Stanford University Medical Center, Division of Physical Medicine and Rehabilitation, Stanford, CA (United States)

    2009-09-15

    To correlate magnetic resonance (MR) image findings with pain response by provocation discography in patients with discogenic low back pain, with an emphasis on the combination analysis of a high intensity zone (HIZ) and disc contour abnormalities. Sixty-two patients (aged 17-68 years) with axial low back pain that was likely to be disc related underwent lumbar discography (178 discs tested). The MR images were evaluated for disc degeneration, disc contour abnormalities, HIZ, and endplate abnormalities. Based on the combination of an HIZ and disc contour abnormalities, four classes were determined: (1) normal or bulging disc without HIZ; (2) normal or bulging disc with HIZ; (3) disc protrusion without HIZ; (4) disc protrusion with HIZ. These MR image findings and a new combined MR classification were analyzed in the base of concordant pain determined by discography. Disc protrusion with HIZ [sensitivity 45.5%; specificity 97.8%; positive predictive value (PPV), 87.0%] correlated significantly with concordant pain provocation (P < 0.01). A normal or bulging disc with HIZ was not associated with reproduction of pain. Disc degeneration (sensitivity 95.4%; specificity 38.8%; PPV 33.9%), disc protrusion (sensitivity 68.2%; specificity 80.6%; PPV 53.6%), and HIZ (sensitivity 56.8%; specificity 83.6%; PPV 53.2%) were not helpful in the identification of a disc with concordant pain. The proposed MR classification is useful to predict a disc with concordant pain. Disc protrusion with HIZ on MR imaging predicted positive discography in patients with discogenic low back pain. (orig.)

  20. Accurate prediction of cellular co-translational folding indicates proteins can switch from post- to co-translational folding

    Nissley, Daniel A.; Sharma, Ajeet K.; Ahmed, Nabeel; Friedrich, Ulrike A.; Kramer, Günter; Bukau, Bernd; O'Brien, Edward P.

    2016-02-01

    The rates at which domains fold and codons are translated are important factors in determining whether a nascent protein will co-translationally fold and function or misfold and malfunction. Here we develop a chemical kinetic model that calculates a protein domain's co-translational folding curve during synthesis using only the domain's bulk folding and unfolding rates and codon translation rates. We show that this model accurately predicts the course of co-translational folding measured in vivo for four different protein molecules. We then make predictions for a number of different proteins in yeast and find that synonymous codon substitutions, which change translation-elongation rates, can switch some protein domains from folding post-translationally to folding co-translationally--a result consistent with previous experimental studies. Our approach explains essential features of co-translational folding curves and predicts how varying the translation rate at different codon positions along a transcript's coding sequence affects this self-assembly process.

  1. Can tritiated water-dilution space accurately predict total body water in chukar partridges

    Total body water (TBW) volumes determined from the dilution space of injected tritiated water have consistently overestimated actual water volumes (determined by desiccation to constant mass) in reptiles and mammals, but results for birds are controversial. We investigated potential errors in both the dilution method and the desiccation method in an attempt to resolve this controversy. Tritiated water dilution yielded an accurate measurement of water mass in vitro. However, in vivo, this method yielded a 4.6% overestimate of the amount of water (3.1% of live body mass) in chukar partridges, apparently largely because of loss of tritium from body water to sites of dissociable hydrogens on body solids. An additional source of overestimation (approximately 2% of body mass) was loss of tritium to the solids in blood samples during distillation of blood to obtain pure water for tritium analysis. Measuring tritium activity in plasma samples avoided this problem but required measurement of, and correction for, the dry matter content in plasma. Desiccation to constant mass by lyophilization or oven-drying also overestimated the amount of water actually in the bodies of chukar partridges by 1.4% of body mass, because these values included water adsorbed onto the outside of feathers. When desiccating defeathered carcasses, oven-drying at 70 degrees C yielded TBW values identical to those obtained from lyophilization, but TBW was overestimated (0.5% of body mass) by drying at 100 degrees C due to loss of organic substances as well as water

  2. Accurate predictions of dielectrophoretic force and torque on particles with strong mutual field, particle, and wall interactions

    Liu, Qianlong; Reifsnider, Kenneth

    2012-11-01

    The basis of dielectrophoresis (DEP) is the prediction of the force and torque on particles. The classical approach to the prediction is based on the effective moment method, which, however, is an approximate approach, assumes infinitesimal particles. Therefore, it is well-known that for finite-sized particles, the DEP approximation is inaccurate as the mutual field, particle, wall interactions become strong, a situation presently attracting extensive research for practical significant applications. In the present talk, we provide accurate calculations of the force and torque on the particles from first principles, by directly resolving the local geometry and properties and accurately accounting for the mutual interactions for finite-sized particles with both dielectric polarization and conduction in a sinusoidally steady-state electric field. Since the approach has a significant advantage, compared to other numerical methods, to efficiently simulate many closely packed particles, it provides an important, unique, and accurate technique to investigate complex DEP phenomena, for example heterogeneous mixtures containing particle chains, nanoparticle assembly, biological cells, non-spherical effects, etc. This study was supported by the Department of Energy under funding for an EFRC (the HeteroFoaM Center), grant no. DE-SC0001061.

  3. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons.

    Oyeyemi, Victor B; Krisiloff, David B; Keith, John A; Libisch, Florian; Pavone, Michele; Carter, Emily A

    2014-01-28

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs. PMID:25669533

  4. Accurate prediction of hot spot residues through physicochemical characteristics of amino acid sequences

    Chen, Peng

    2013-07-23

    Hot spot residues of proteins are fundamental interface residues that help proteins perform their functions. Detecting hot spots by experimental methods is costly and time-consuming. Sequential and structural information has been widely used in the computational prediction of hot spots. However, structural information is not always available. In this article, we investigated the problem of identifying hot spots using only physicochemical characteristics extracted from amino acid sequences. We first extracted 132 relatively independent physicochemical features from a set of the 544 properties in AAindex1, an amino acid index database. Each feature was utilized to train a classification model with a novel encoding schema for hot spot prediction by the IBk algorithm, an extension of the K-nearest neighbor algorithm. The combinations of the individual classifiers were explored and the classifiers that appeared frequently in the top performing combinations were selected. The hot spot predictor was built based on an ensemble of these classifiers and to work in a voting manner. Experimental results demonstrated that our method effectively exploited the feature space and allowed flexible weights of features for different queries. On the commonly used hot spot benchmark sets, our method significantly outperformed other machine learning algorithms and state-of-the-art hot spot predictors. The program is available at http://sfb.kaust.edu.sa/pages/software.aspx. © 2013 Wiley Periodicals, Inc.

  5. The Compensatory Reserve For Early and Accurate Prediction Of Hemodynamic Compromise: A Review of the Underlying Physiology.

    Convertino, Victor A; Wirt, Michael D; Glenn, John F; Lein, Brian C

    2016-06-01

    Shock is deadly and unpredictable if it is not recognized and treated in early stages of hemorrhage. Unfortunately, measurements of standard vital signs that are displayed on current medical monitors fail to provide accurate or early indicators of shock because of physiological mechanisms that effectively compensate for blood loss. As a result of new insights provided by the latest research on the physiology of shock using human experimental models of controlled hemorrhage, it is now recognized that measurement of the body's reserve to compensate for reduced circulating blood volume is the single most important indicator for early and accurate assessment of shock. We have called this function the "compensatory reserve," which can be accurately assessed by real-time measurements of changes in the features of the arterial waveform. In this paper, the physiology underlying the development and evaluation of a new noninvasive technology that allows for real-time measurement of the compensatory reserve will be reviewed, with its clinical implications for earlier and more accurate prediction of shock. PMID:26950588

  6. Combining multiple regression and principal component analysis for accurate predictions for column ozone in Peninsular Malaysia

    Rajab, Jasim M.; MatJafri, M. Z.; Lim, H. S.

    2013-06-01

    This study encompasses columnar ozone modelling in the peninsular Malaysia. Data of eight atmospheric parameters [air surface temperature (AST), carbon monoxide (CO), methane (CH4), water vapour (H2Ovapour), skin surface temperature (SSKT), atmosphere temperature (AT), relative humidity (RH), and mean surface pressure (MSP)] data set, retrieved from NASA's Atmospheric Infrared Sounder (AIRS), for the entire period (2003-2008) was employed to develop models to predict the value of columnar ozone (O3) in study area. The combined method, which is based on using both multiple regressions combined with principal component analysis (PCA) modelling, was used to predict columnar ozone. This combined approach was utilized to improve the prediction accuracy of columnar ozone. Separate analysis was carried out for north east monsoon (NEM) and south west monsoon (SWM) seasons. The O3 was negatively correlated with CH4, H2Ovapour, RH, and MSP, whereas it was positively correlated with CO, AST, SSKT, and AT during both the NEM and SWM season periods. Multiple regression analysis was used to fit the columnar ozone data using the atmospheric parameter's variables as predictors. A variable selection method based on high loading of varimax rotated principal components was used to acquire subsets of the predictor variables to be comprised in the linear regression model of the atmospheric parameter's variables. It was found that the increase in columnar O3 value is associated with an increase in the values of AST, SSKT, AT, and CO and with a drop in the levels of CH4, H2Ovapour, RH, and MSP. The result of fitting the best models for the columnar O3 value using eight of the independent variables gave about the same values of the R (≈0.93) and R2 (≈0.86) for both the NEM and SWM seasons. The common variables that appeared in both regression equations were SSKT, CH4 and RH, and the principal precursor of the columnar O3 value in both the NEM and SWM seasons was SSKT.

  7. Prognostic breast cancer signature identified from 3D culture model accurately predicts clinical outcome across independent datasets

    Martin, Katherine J.; Patrick, Denis R.; Bissell, Mina J.; Fournier, Marcia V.

    2008-10-20

    One of the major tenets in breast cancer research is that early detection is vital for patient survival by increasing treatment options. To that end, we have previously used a novel unsupervised approach to identify a set of genes whose expression predicts prognosis of breast cancer patients. The predictive genes were selected in a well-defined three dimensional (3D) cell culture model of non-malignant human mammary epithelial cell morphogenesis as down-regulated during breast epithelial cell acinar formation and cell cycle arrest. Here we examine the ability of this gene signature (3D-signature) to predict prognosis in three independent breast cancer microarray datasets having 295, 286, and 118 samples, respectively. Our results show that the 3D-signature accurately predicts prognosis in three unrelated patient datasets. At 10 years, the probability of positive outcome was 52, 51, and 47 percent in the group with a poor-prognosis signature and 91, 75, and 71 percent in the group with a good-prognosis signature for the three datasets, respectively (Kaplan-Meier survival analysis, p<0.05). Hazard ratios for poor outcome were 5.5 (95% CI 3.0 to 12.2, p<0.0001), 2.4 (95% CI 1.6 to 3.6, p<0.0001) and 1.9 (95% CI 1.1 to 3.2, p = 0.016) and remained significant for the two larger datasets when corrected for estrogen receptor (ER) status. Hence the 3D-signature accurately predicts breast cancer outcome in both ER-positive and ER-negative tumors, though individual genes differed in their prognostic ability in the two subtypes. Genes that were prognostic in ER+ patients are AURKA, CEP55, RRM2, EPHA2, FGFBP1, and VRK1, while genes prognostic in ER patients include ACTB, FOXM1 and SERPINE2 (Kaplan-Meier p<0.05). Multivariable Cox regression analysis in the largest dataset showed that the 3D-signature was a strong independent factor in predicting breast cancer outcome. The 3D-signature accurately predicts breast cancer outcome across multiple datasets and holds prognostic

  8. The admixed population structure in Danish Jersey dairy cattle challenges accurate genomic predictions

    Thomasen, Jørn Rind; Sørensen, Anders Christian; Su, Guosheng; Madsen, Per; Lund, Mogens Sandø; Guldbrandtsen, Bernt

    2013-01-01

    The main purpose of this study is to evaluate whether the population structure in Danish Jersey known from the history of the breed also is reflected in the markers. This is done by comparing the linkage disequilibrium and persistence of phase for subgroups of Jersey animals with high proportions...... structure incorporated 1,730 genotyped Jersey animals. In total 39,542 SNP markers were included in the analysis. The 1,079 genotyped bulls with de-regressed proof for udder health were used in the analysis for the predictions of the genomic breeding values. A range of random regressions models that...... included the breed origin were analyzed and compared to a basic genomic model that assumes a homogeneous breed structure. The main finding in this study is that the importation of germ plasma from the US Jersey population is readily reflected in the genomes of modern Danish Jersey animals. Firstly, linkage...

  9. nuMap: a web platform for accurate prediction of nucleosome positioning.

    Alharbi, Bader A; Alshammari, Thamir H; Felton, Nathan L; Zhurkin, Victor B; Cui, Feng

    2014-10-01

    Nucleosome positioning is critical for gene expression and of major biological interest. The high cost of experimentally mapping nucleosomal arrangement signifies the need for computational approaches to predict nucleosome positions at high resolution. Here, we present a web-based application to fulfill this need by implementing two models, YR and W/S schemes, for the translational and rotational positioning of nucleosomes, respectively. Our methods are based on sequence-dependent anisotropic bending that dictates how DNA is wrapped around a histone octamer. This application allows users to specify a number of options such as schemes and parameters for threading calculation and provides multiple layout formats. The nuMap is implemented in Java/Perl/MySQL and is freely available for public use at http://numap.rit.edu. The user manual, implementation notes, description of the methodology and examples are available at the site. PMID:25220945

  10. nuMap:A Web Platform for Accurate Prediction of Nucleosome Positioning

    Bader A Alharbi; Thamir H Alshammari; Nathan L Felton; Victor B Zhurkin; Feng Cui

    2014-01-01

    Nucleosome positioning is critical for gene expression and of major biological interest. The high cost of experimentally mapping nucleosomal arrangement signifies the need for computational approaches to predict nucleosome positions at high resolution. Here, we present a web-based application to fulfill this need by implementing two models, YR and W/S schemes, for the translational and rotational positioning of nucleosomes, respectively. Our methods are based on sequence-dependent anisotropic bending that dictates how DNA is wrapped around a histone octamer. This application allows users to specify a number of options such as schemes and param-eters for threading calculation and provides multiple layout formats. The nuMap is implemented in Java/Perl/MySQL and is freely available for public use at http://numap.rit.edu. The user manual, implementation notes, description of the methodology and examples are available at the site.

  11. The human skin/chick chorioallantoic membrane model accurately predicts the potency of cosmetic allergens.

    Slodownik, Dan; Grinberg, Igor; Spira, Ram M; Skornik, Yehuda; Goldstein, Ronald S

    2009-04-01

    The current standard method for predicting contact allergenicity is the murine local lymph node assay (LLNA). Public objection to the use of animals in testing of cosmetics makes the development of a system that does not use sentient animals highly desirable. The chorioallantoic membrane (CAM) of the chick egg has been extensively used for the growth of normal and transformed mammalian tissues. The CAM is not innervated, and embryos are sacrificed before the development of pain perception. The aim of this study was to determine whether the sensitization phase of contact dermatitis to known cosmetic allergens can be quantified using CAM-engrafted human skin and how these results compare with published EC3 data obtained with the LLNA. We studied six common molecules used in allergen testing and quantified migration of epidermal Langerhans cells (LC) as a measure of their allergic potency. All agents with known allergic potential induced statistically significant migration of LC. The data obtained correlated well with published data for these allergens generated using the LLNA test. The human-skin CAM model therefore has great potential as an inexpensive, non-radioactive, in vivo alternative to the LLNA, which does not require the use of sentient animals. In addition, this system has the advantage of testing the allergic response of human, rather than animal skin. PMID:19054059

  12. A Comparison of Digital Elevation Models to Accurately Predict Stream Locations

    Trowbridge, Spencer

    Three separate digital elevation models (DEMs) were compared in their ability to predict stream locations. The first DEM from the Shuttle Radar Topography Mission had a resolution of 90 meters, the second DEM from the National Elevation Dataset had a resolution of 30 meters, and the third DEM was created from Light Detection and Ranging (LiDAR) data and had a resolution of 4.34 meters. Ultimately, stream locations were created from these DEMs and compared to the National Hydrography Dataset (NHD) and stream channels traced from aerial photographs. Each bank of the named streams of the Papillion Creek Watershed were traced and samples were obtained that represent error in the placement of the derived stream locations. Measurements were taken from the centerline of the traced stream channels to where orthogonal transects intersected with the derived stream channel of the DEMs and the streams of the NHD. This study found that DEMs with differing resolutions will delineate stream channels differently and that without human assistance in processing elevation data, the finest resolution DEM was not the best at reproducing stream locations.

  13. Development of isotope dilution-liquid chromatography/mass spectrometry combined with standard addition techniques for the accurate determination of tocopherols in infant formula

    Graphical abstract: -- Highlights: •ID-LC/MS method showed biased results for tocopherols analysis in infant formula. •H/D exchange of deuterated tocopherols in sample preparation was the source of bias. •Standard addition (SA)-ID-LC/MS was developed as an alternative to ID-LC/MS. •Details of calculation and uncertainty evaluation of the SA-IDMS were described. •SA-ID-LC/MS showed a higher-order metrological quality as a reference method. -- Abstract: During the development of isotope dilution-liquid chromatography/mass spectrometry (ID-LC/MS) for tocopherol analysis in infant formula, biased measurement results were observed when deuterium-labeled tocopherols were used as internal standards. It turned out that the biases came from intermolecular H/D exchange and intramolecular H/D scrambling of internal standards in sample preparation processes. Degrees of H/D exchange and scrambling showed considerable dependence on sample matrix. Standard addition-isotope dilution mass spectrometry (SA-IDMS) based on LC/MS was developed in this study to overcome the shortcomings of using deuterium-labeled internal standards while the inherent advantage of isotope dilution techniques is utilized for the accurate recovery correction in sample preparation processes. Details of experimental scheme, calculation equation, and uncertainty evaluation scheme are described in this article. The proposed SA-IDMS method was applied to several infant formula samples to test its validity. The method was proven to have a higher-order metrological quality with providing very accurate and precise measurement results

  14. Mini-Mental Status Examination: a short form of MMSE was as accurate as the original MMSE in predicting dementia

    Schultz-Larsen, Kirsten; Lomholt, Rikke Kirstine; Kreiner, Svend

    2006-01-01

    OBJECTIVES: This study assesses the properties of the Mini-Mental State Examination (MMSE) with the purpose of improving the efficiencies of the methods of screening for cognitive impairment and dementia. A specific purpose was to determine whether an abbreviated version would be as accurate as the.......4%), and positive predictive value (71.0%) but equal area under the receiver operating characteristic curve. Cross-validation on follow-up data confirmed the results. CONCLUSION: A short, valid MMSE, which is as sensitive and specific as the original MMSE for the screening of cognitive impairments and...

  15. The development and verification of a highly accurate collision prediction model for automated noncoplanar plan delivery

    Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke, E-mail: ksheng@mednet.ucla.edu [Department of Radiation Oncology, David Geffen School of Medicine, University of California Los Angeles, Los Angeles, California 90024 (United States)

    2015-11-15

    attributed to phantom setup errors due to the slightly deformable and flexible phantom extremities. The estimated site-specific safety buffer distance with 0.001% probability of collision for (gantry-to-couch, gantry-to-phantom) was (1.23 cm, 3.35 cm), (1.01 cm, 3.99 cm), and (2.19 cm, 5.73 cm) for treatment to the head, lung, and prostate, respectively. Automated delivery to all three treatment sites was completed in 15 min and collision free using a digital Linac. Conclusions: An individualized collision prediction model for the purpose of noncoplanar beam delivery was developed and verified. With the model, the study has demonstrated the feasibility of predicting deliverable beams for an individual patient and then guiding fully automated noncoplanar treatment delivery. This work motivates development of clinical workflows and quality assurance procedures to allow more extensive use and automation of noncoplanar beam geometries.

  16. Industrial Compositional Streamline Simulation for Efficient and Accurate Prediction of Gas Injection and WAG Processes

    Margot Gerritsen

    2008-10-31

    Gas-injection processes are widely and increasingly used for enhanced oil recovery (EOR). In the United States, for example, EOR production by gas injection accounts for approximately 45% of total EOR production and has tripled since 1986. The understanding of the multiphase, multicomponent flow taking place in any displacement process is essential for successful design of gas-injection projects. Due to complex reservoir geometry, reservoir fluid properties and phase behavior, the design of accurate and efficient numerical simulations for the multiphase, multicomponent flow governing these processes is nontrivial. In this work, we developed, implemented and tested a streamline based solver for gas injection processes that is computationally very attractive: as compared to traditional Eulerian solvers in use by industry it computes solutions with a computational speed orders of magnitude higher and a comparable accuracy provided that cross-flow effects do not dominate. We contributed to the development of compositional streamline solvers in three significant ways: improvement of the overall framework allowing improved streamline coverage and partial streamline tracing, amongst others; parallelization of the streamline code, which significantly improves wall clock time; and development of new compositional solvers that can be implemented along streamlines as well as in existing Eulerian codes used by industry. We designed several novel ideas in the streamline framework. First, we developed an adaptive streamline coverage algorithm. Adding streamlines locally can reduce computational costs by concentrating computational efforts where needed, and reduce mapping errors. Adapting streamline coverage effectively controls mass balance errors that mostly result from the mapping from streamlines to pressure grid. We also introduced the concept of partial streamlines: streamlines that do not necessarily start and/or end at wells. This allows more efficient coverage and avoids

  17. Evaluating Mesoscale Numerical Weather Predictions and Spatially Distributed Meteorologic Forcing Data for Developing Accurate SWE Forecasts over Large Mountain Basins

    Hedrick, A. R.; Marks, D. G.; Winstral, A. H.; Marshall, H. P.

    2014-12-01

    The ability to forecast snow water equivalent, or SWE, in mountain catchments would benefit many different communities ranging from avalanche hazard mitigation to water resource management. Historical model runs of Isnobal, the physically based energy balance snow model, have been produced over the 2150 km2 Boise River Basin for water years 2012 - 2014 at 100-meter resolution. Spatially distributed forcing parameters such as precipitation, wind, and relative humidity are generated from automated weather stations located throughout the watershed, and are supplied to Isnobal at hourly timesteps. Similarly, the Weather Research & Forecasting (WRF) Model provides hourly predictions of the same forcing parameters from an atmospheric physics perspective. This work aims to quantitatively compare WRF model output to the spatial meteorologic fields developed to force Isnobal, with the hopes of eventually using WRF predictions to create accurate hourly forecasts of SWE over a large mountainous basin.

  18. Accurate prediction of interference minima in linear molecular harmonic spectra by a modified two-center model

    Xin, Cui; Di-Yu, Zhang; Gao, Chen; Ji-Gen, Chen; Si-Liang, Zeng; Fu-Ming, Guo; Yu-Jun, Yang

    2016-03-01

    We demonstrate that the interference minima in the linear molecular harmonic spectra can be accurately predicted by a modified two-center model. Based on systematically investigating the interference minima in the linear molecular harmonic spectra by the strong-field approximation (SFA), it is found that the locations of the harmonic minima are related not only to the nuclear distance between the two main atoms contributing to the harmonic generation, but also to the symmetry of the molecular orbital. Therefore, we modify the initial phase difference between the double wave sources in the two-center model, and predict the harmonic minimum positions consistent with those simulated by SFA. Project supported by the National Basic Research Program of China (Grant No. 2013CB922200) and the National Natural Science Foundation of China (Grant Nos. 11274001, 11274141, 11304116, 11247024, and 11034003), and the Jilin Provincial Research Foundation for Basic Research, China (Grant Nos. 20130101012JC and 20140101168JC).

  19. Accurate predictions for charged Higgs production: closing the $m_{H^{\\pm}}\\sim m_t$ window

    Degrande, Celine; Hirschi, Valentin; Ubiali, Maria; Wiesemann, Marius; Zaro, Marco

    2016-01-01

    We present predictions for the total cross section for the production of a charged Higgs boson in a generic type-II two-Higgs-doublet model in the intermediate-mass range ($m_{H^{\\pm}}\\sim m_t$) at the LHC. Results are obtained at next-to-leading order (NLO) accuracy in QCD perturbation theory, by studying the full process $pp\\to H^\\pm W^\\mp b \\bar b$ in the complex-(top)-mass scheme with massive bottom quarks. Compared to lowest-order predictions, NLO corrections have a sizable impact: they increase the cross section by roughly 50% and reduce uncertainties due to scale variations by more than a factor of two. Our computation reliably interpolates between the low- and high-mass regime. Our results provide the first NLO prediction for charged Higgs production in the intermediate-mass range and therefore allow to have NLO accurate predictions in the full $m_{H^{\\pm}}$ range.

  20. Accurate prediction of sour gas hydrate equilibrium dissociation conditions by using an adaptive neuro fuzzy inference system

    Highlights: ► An ANFIS model is developed for predicting sour gas hydrate dissociation conditions. ► It can be used over wide ranges of operating conditions. ► At all H2S concentrations, the developed model outperforms the thermodynamic models. ► The presented model is useful for design of industrial sour gas handling systems. - Abstract: An adaptive neuro fuzzy inference system (ANFIS) has been proposed for predicting the sour gas hydrate equilibrium dissociation conditions. The proposed model predictions have been compared with those of the available thermodynamic models at different operating conditions. It is found that at all H2S concentrations especially at the concentrations higher than 10 mol%, the developed ANFIS model outperforms the existing thermodynamic models with the average absolute deviation of 2.18%. The proposed ANFIS model can be used for accurate and reliable predictions of sour gas hydrate equilibrium conditions over wide ranges of temperatures and acid gas concentrations and is a useful tool for proper design of sour natural gas flow assurance systems and gas hydrate energy storage processes in oil and gas industries.

  1. Accurate prediction of unsteady and time-averaged pressure loads using a hybrid Reynolds-Averaged/large-eddy simulation technique

    Bozinoski, Radoslav

    Significant research has been performed over the last several years on understanding the unsteady aerodynamics of various fluid flows. Much of this work has focused on quantifying the unsteady, three-dimensional flow field effects which have proven vital to the accurate prediction of many fluid and aerodynamic problems. Up until recently, engineers have predominantly relied on steady-state simulations to analyze the inherently three-dimensional ow structures that are prevalent in many of today's "real-world" problems. Increases in computational capacity and the development of efficient numerical methods can change this and allow for the solution of the unsteady Reynolds-Averaged Navier-Stokes (RANS) equations for practical three-dimensional aerodynamic applications. An integral part of this capability has been the performance and accuracy of the turbulence models coupled with advanced parallel computing techniques. This report begins with a brief literature survey of the role fully three-dimensional, unsteady, Navier-Stokes solvers have on the current state of numerical analysis. Next, the process of creating a baseline three-dimensional Multi-Block FLOw procedure called MBFLO3 is presented. Solutions for an inviscid circular arc bump, laminar at plate, laminar cylinder, and turbulent at plate are then presented. Results show good agreement with available experimental, numerical, and theoretical data. Scalability data for the parallel version of MBFLO3 is presented and shows efficiencies of 90% and higher for processes of no less than 100,000 computational grid points. Next, the description and implementation techniques used for several turbulence models are presented. Following the successful implementation of the URANS and DES procedures, the validation data for separated, non-reattaching flows over a NACA 0012 airfoil, wall-mounted hump, and a wing-body junction geometry are presented. Results for the NACA 0012 showed significant improvement in flow predictions

  2. Predictive isotopic biogeochemistry of lipids from the Black Sea and Cariaco Trench

    Carbon isotopic compositions of autotrophic organisms can be predicted based on recently established relationships between [CO2(aq)] and var-epsilon p, the isotopic fractionation accompanying carbon fixation. In both the Black Sea and the Cariaco Trench, where [CO2(aq)] values are known and δ values for hydrocarbons were recently determined, predicted biomass δ values can be compared to those of biomarkers extracted from POM and sediment samples. The agreement is good, although a 5 per-thousand range in δ values is observed for the lipids, which may be due to ecological factors or to contributions from organisms that assimilate HCO3-. Lycopane and pentamethyleicosane apparently derive from planktonic organisms. Diploptene in the Black Sea apparently is derived from chemoautotrophic bacteria living at the oxic/anoxic interface. Some odd-C, long-chain n-alkanes have planktonic δ values, and the authors suggest they are not strict terrestrial indicators

  3. International challenge to predict the impact of radioxenon releases from medical isotope production on a comprehensive nuclear test ban treaty sampling station.

    Eslinger, Paul W; Bowyer, Ted W; Achim, Pascal; Chai, Tianfeng; Deconninck, Benoit; Freeman, Katie; Generoso, Sylvia; Hayes, Philip; Heidmann, Verena; Hoffman, Ian; Kijima, Yuichi; Krysta, Monika; Malo, Alain; Maurer, Christian; Ngan, Fantine; Robins, Peter; Ross, J Ole; Saunier, Olivier; Schlosser, Clemens; Schöppner, Michael; Schrom, Brian T; Seibert, Petra; Stein, Ariel F; Ungar, Kurt; Yi, Jing

    2016-06-01

    The International Monitoring System (IMS) is part of the verification regime for the Comprehensive Nuclear-Test-Ban-Treaty Organization (CTBTO). At entry-into-force, half of the 80 radionuclide stations will be able to measure concentrations of several radioactive xenon isotopes produced in nuclear explosions, and then the full network may be populated with xenon monitoring afterward. An understanding of natural and man-made radionuclide backgrounds can be used in accordance with the provisions of the treaty (such as event screening criteria in Annex 2 to the Protocol of the Treaty) for the effective implementation of the verification regime. Fission-based production of (99)Mo for medical purposes also generates nuisance radioxenon isotopes that are usually vented to the atmosphere. One of the ways to account for the effect emissions from medical isotope production has on radionuclide samples from the IMS is to use stack monitoring data, if they are available, and atmospheric transport modeling. Recently, individuals from seven nations participated in a challenge exercise that used atmospheric transport modeling to predict the time-history of (133)Xe concentration measurements at the IMS radionuclide station in Germany using stack monitoring data from a medical isotope production facility in Belgium. Participants received only stack monitoring data and used the atmospheric transport model and meteorological data of their choice. Some of the models predicted the highest measured concentrations quite well. A model comparison rank and ensemble analysis suggests that combining multiple models may provide more accurate predicted concentrations than any single model. None of the submissions based only on the stack monitoring data predicted the small measured concentrations very well. Modeling of sources by other nuclear facilities with smaller releases than medical isotope production facilities may be important in understanding how to discriminate those releases from

  4. Kinetic isotope effect of the 16O + 36O2 and 18O + 32O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study

    The O + O2 isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the 18O + 32O2 and 16O + 36O2 reactions obtained using the DLLJG PES exhibit a clear negative temperature dependence, in sharp contrast with the positive temperature dependence obtained using the earlier modified Siebert-Schinke-Bittererova (mSSB) PES. In addition, the calculated KIE shows an improved agreement with the experiment. These results strongly support the absence of the “reef” structure in the entrance/exit channels of the DLLJG PES, which is present in the mSSB PES. The quantum dynamics results on both PESs attribute the marked KIE to strong near-threshold reactive resonances, presumably stemming from the mass differences and/or zero point energy difference between the diatomic reactant and product. The accurate characterization of the reactivity for these near-thermoneutral reactions immediately above the reaction threshold is important for correct characterization of the thermal reaction rate coefficients

  5. Isotopic Ratio Outlier Analysis of the S. cerevisiae Metabolome Using Accurate Mass Gas Chromatography/Time-of-Flight Mass Spectrometry: A New Method for Discovery.

    Qiu, Yunping; Moir, Robyn; Willis, Ian; Beecher, Chris; Tsai, Yu-Hsuan; Garrett, Timothy J; Yost, Richard A; Kurland, Irwin J

    2016-03-01

    Isotopic ratio outlier analysis (IROA) is a (13)C metabolomics profiling method that eliminates sample to sample variance, discriminates against noise and artifacts, and improves identification of compounds, previously done with accurate mass liquid chromatography/mass spectrometry (LC/MS). This is the first report using IROA technology in combination with accurate mass gas chromatography/time-of-flight mass spectrometry (GC/TOF-MS), here used to examine the S. cerevisiae metabolome. S. cerevisiae was grown in YNB media, containing randomized 95% (13)C, or 5%(13)C glucose as the single carbon source, in order that the isotopomer pattern of all metabolites would mirror the labeled glucose. When these IROA experiments are combined, the abundance of the heavy isotopologues in the 5%(13)C extracts, or light isotopologues in the 95%(13)C extracts, follows the binomial distribution, showing mirrored peak pairs for the molecular ion. The mass difference between the (12)C monoisotopic and the (13)C monoisotopic equals the number of carbons in the molecules. The IROA-GC/MS protocol developed, using both chemical and electron ionization, extends the information acquired from the isotopic peak patterns for formulas generation. The process that can be formulated as an algorithm, in which the number of carbons, as well as the number of methoximations and silylations are used as search constraints. In electron impact (EI/IROA) spectra, the artifactual peaks are identified and easily removed, which has the potential to generate "clean" EI libraries. The combination of chemical ionization (CI) IROA and EI/IROA affords a metabolite identification procedure that enables the identification of coeluting metabolites, and allowed us to characterize 126 metabolites in the current study. PMID:26820234

  6. Small-scale field experiments accurately scale up to predict density dependence in reef fish populations at large scales.

    Steele, Mark A; Forrester, Graham E

    2005-09-20

    Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats. PMID:16150721

  7. An approach to estimating and extrapolating model error based on inverse problem methods: towards accurate numerical weather prediction

    Model error is one of the key factors restricting the accuracy of numerical weather prediction (NWP). Considering the continuous evolution of the atmosphere, the observed data (ignoring the measurement error) can be viewed as a series of solutions of an accurate model governing the actual atmosphere. Model error is represented as an unknown term in the accurate model, thus NWP can be considered as an inverse problem to uncover the unknown error term. The inverse problem models can absorb long periods of observed data to generate model error correction procedures. They thus resolve the deficiency and faultiness of the NWP schemes employing only the initial-time data. In this study we construct two inverse problem models to estimate and extrapolate the time-varying and spatial-varying model errors in both the historical and forecast periods by using recent observations and analogue phenomena of the atmosphere. Numerical experiment on Burgers' equation has illustrated the substantial forecast improvement using inverse problem algorithms. The proposed inverse problem methods of suppressing NWP errors will be useful in future high accuracy applications of NWP. (geophysics, astronomy, and astrophysics)

  8. A novel fibrosis index comprising a non-cholesterol sterol accurately predicts HCV-related liver cirrhosis.

    Magdalena Ydreborg

    Full Text Available Diagnosis of liver cirrhosis is essential in the management of chronic hepatitis C virus (HCV infection. Liver biopsy is invasive and thus entails a risk of complications as well as a potential risk of sampling error. Therefore, non-invasive diagnostic tools are preferential. The aim of the present study was to create a model for accurate prediction of liver cirrhosis based on patient characteristics and biomarkers of liver fibrosis, including a panel of non-cholesterol sterols reflecting cholesterol synthesis and absorption and secretion. We evaluated variables with potential predictive significance for liver fibrosis in 278 patients originally included in a multicenter phase III treatment trial for chronic HCV infection. A stepwise multivariate logistic model selection was performed with liver cirrhosis, defined as Ishak fibrosis stage 5-6, as the outcome variable. A new index, referred to as Nordic Liver Index (NoLI in the paper, was based on the model: Log-odds (predicting cirrhosis = -12.17+ (age × 0.11 + (BMI (kg/m(2 × 0.23 + (D7-lathosterol (μg/100 mg cholesterol×(-0.013 + (Platelet count (x10(9/L × (-0.018 + (Prothrombin-INR × 3.69. The area under the ROC curve (AUROC for prediction of cirrhosis was 0.91 (95% CI 0.86-0.96. The index was validated in a separate cohort of 83 patients and the AUROC for this cohort was similar (0.90; 95% CI: 0.82-0.98. In conclusion, the new index may complement other methods in diagnosing cirrhosis in patients with chronic HCV infection.

  9. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations.

    Harb, Moussab

    2015-10-14

    Using accurate first-principles quantum calculations based on DFT (including the DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we can predict the essential fundamental properties (such as bandgap, optical absorption co-efficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit a relatively high absorption efficiency in the visible range, high dielectric constant, high charge carrier mobility and much lower exciton binding energy than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties were found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices such as Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications. PMID:26351755

  10. Predicting suitable optoelectronic properties of monoclinic VON semiconductor crystals for photovoltaics using accurate first-principles computations

    Harb, Moussab

    2015-08-26

    Using accurate first-principles quantum calculations based on DFT (including the perturbation theory DFPT) with the range-separated hybrid HSE06 exchange-correlation functional, we predict essential fundamental properties (such as bandgap, optical absorption coefficient, dielectric constant, charge carrier effective masses and exciton binding energy) of two stable monoclinic vanadium oxynitride (VON) semiconductor crystals for solar energy conversion applications. In addition to the predicted band gaps in the optimal range for making single-junction solar cells, both polymorphs exhibit relatively high absorption efficiencies in the visible range, high dielectric constants, high charge carrier mobilities and much lower exciton binding energies than the thermal energy at room temperature. Moreover, their optical absorption, dielectric and exciton dissociation properties are found to be better than those obtained for semiconductors frequently utilized in photovoltaic devices like Si, CdTe and GaAs. These novel results offer a great opportunity for this stoichiometric VON material to be properly synthesized and considered as a new good candidate for photovoltaic applications.

  11. Accurate electrical prediction of memory array through SEM-based edge-contour extraction using SPICE simulation

    Shauly, Eitan; Rotstein, Israel; Peltinov, Ram; Latinski, Sergei; Adan, Ofer; Levi, Shimon; Menadeva, Ovadya

    2009-03-01

    The continues transistors scaling efforts, for smaller devices, similar (or larger) drive current/um and faster devices, increase the challenge to predict and to control the transistor off-state current. Typically, electrical simulators like SPICE, are using the design intent (as-drawn GDS data). At more sophisticated cases, the simulators are fed with the pattern after lithography and etch process simulations. As the importance of electrical simulation accuracy is increasing and leakage is becoming more dominant, there is a need to feed these simulators, with more accurate information extracted from physical on-silicon transistors. Our methodology to predict changes in device performances due to systematic lithography and etch effects was used in this paper. In general, the methodology consists on using the OPCCmaxTM for systematic Edge-Contour-Extraction (ECE) from transistors, taking along the manufacturing and includes any image distortions like line-end shortening, corner rounding and line-edge roughness. These measurements are used for SPICE modeling. Possible application of this new metrology is to provide a-head of time, physical and electrical statistical data improving time to market. In this work, we applied our methodology to analyze a small and large array's of 2.14um2 6T-SRAM, manufactured using Tower Standard Logic for General Purposes Platform. 4 out of the 6 transistors used "U-Shape AA", known to have higher variability. The predicted electrical performances of the transistors drive current and leakage current, in terms of nominal values and variability are presented. We also used the methodology to analyze an entire SRAM Block array. Study of an isolation leakage and variability are presented.

  12. Accurate determination of sulfur in gasoline and related fuel samples using isotope dilution ICP-MS with direct sample injection and microwave-assisted digestion

    Heilmann, Jens; Boulyga, Sergei F.; Heumann, Klaus G. [Johannes Gutenberg-University, Institute of Inorganic Chemistry and Analytical Chemistry, Mainz (Germany)

    2004-09-01

    Inductively coupled plasma isotope-dilution mass spectrometry (ICP-IDMS) with direct injection of isotope-diluted samples into the plasma, using a direct injection high-efficiency nebulizer (DIHEN), was applied for accurate sulfur determinations in sulfur-free premium gasoline, gas oil, diesel fuel, and heating oil. For direct injection a micro-emulsion consisting of the corresponding organic sample and an aqueous {sup 34}S-enriched spike solution with additions of tetrahydronaphthalene and Triton X-100, was prepared. The ICP-MS parameters were optimized with respect to high sulfur ion intensities, low mass-bias values, and high precision of {sup 32}S/{sup 34}S ratio measurements. For validation of the DIHEN-ICP-IDMS method two certified gas oil reference materials (BCR 107 and BCR 672) were analyzed. For comparison a wet-chemical ICP-IDMS method was applied with microwave-assisted digestion using decomposition of samples in a closed quartz vessel inserted into a normal microwave system. The results from both ICP-IDMS methods agree well with the certified values of the reference materials and also with each other for analyses of other samples. However, the standard deviation of DIHEN-ICP-IDMS was about a factor of two higher (5-6% RSD at concentration levels above 100 {mu}g g{sup -1}) compared with those of wet-chemical ICP-IDMS, mainly due to inhomogeneities of the micro-emulsion, which causes additional plasma instabilities. Detection limits of 4 and 18 {mu}g g{sup -1} were obtained for ICP-IDMS in connection with microwave-assisted digestion and DIHEN-ICP-IDMS, respectively, with a sulfur background of the used Milli-Q water as the main limiting factor for both methods. (orig.)

  13. Validation of SCALE (SAS2H) Isotopic Predictions for BWR Spent Fuel

    Hermann, O.W.

    1998-01-01

    Thirty spent fuel samples obtained from boiling-water-reactor (BWR) fuel pins have been modeled at Oak Ridge National Laboratory using the SAS2H sequence of the SCALE code system. The SAS2H sequence uses transport methods combined with the depletion and decay capabilities of the ORIGEN-S code to estimate the isotopic composition of fuel as a function of its burnup history. Results of these calculations are compared with chemical assay measurements of spent fuel inventories for each sample. Results show reasonable agreement between measured and predicted isotopic concentrations for important actinides; however, little data are available for most fission products considered to be important for spent fuel concerns (e.g., burnup credit, shielding, source-term calculations, etc.). This work is a follow-up to earlier works that studied the ability to predict spent fuel compositions in pressurized-water-reactor (PWR) fuel pins. Biases and uncertainties associated with BWR isotopic predictions are found to be larger than those of PWR calculations. Such behavior is expected, as the operation of a BWR is significantly more complex than that of a PWR plant, and in general the design of a BWR has a more heterogeneous configuration than that of a PWR. Nevertheless, this work shows that the simple models employed using SAS2H to represent such complexities result in agreement to within 5% (and often less than 1%) or less for most nuclides important for spent fuel applications. On the other hand, however, the set of fuel samples analyzed represent a small subset of the BWR fuel population, and results reported herein may not be representative of the full population of BWR spent fuel.

  14. High IFIT1 expression predicts improved clinical outcome, and IFIT1 along with MGMT more accurately predicts prognosis in newly diagnosed glioblastoma.

    Zhang, Jin-Feng; Chen, Yao; Lin, Guo-Shi; Zhang, Jian-Dong; Tang, Wen-Long; Huang, Jian-Huang; Chen, Jin-Shou; Wang, Xing-Fu; Lin, Zhi-Xiong

    2016-06-01

    Interferon-induced protein with tetratricopeptide repeat 1 (IFIT1) plays a key role in growth suppression and apoptosis promotion in cancer cells. Interferon was reported to induce the expression of IFIT1 and inhibit the expression of O-6-methylguanine-DNA methyltransferase (MGMT).This study aimed to investigate the expression of IFIT1, the correlation between IFIT1 and MGMT, and their impact on the clinical outcome in newly diagnosed glioblastoma. The expression of IFIT1 and MGMT and their correlation were investigated in the tumor tissues from 70 patients with newly diagnosed glioblastoma. The effects on progression-free survival and overall survival were evaluated. Of 70 cases, 57 (81.4%) tissue samples showed high expression of IFIT1 by immunostaining. The χ(2) test indicated that the expression of IFIT1 and MGMT was negatively correlated (r = -0.288, P = .016). Univariate and multivariate analyses confirmed high IFIT1 expression as a favorable prognostic indicator for progression-free survival (P = .005 and .017) and overall survival (P = .001 and .001), respectively. Patients with 2 favorable factors (high IFIT1 and low MGMT) had an improved prognosis as compared with others. The results demonstrated significantly increased expression of IFIT1 in newly diagnosed glioblastoma tissue. The negative correlation between IFIT1 and MGMT expression may be triggered by interferon. High IFIT1 can be a predictive biomarker of favorable clinical outcome, and IFIT1 along with MGMT more accurately predicts prognosis in newly diagnosed glioblastoma. PMID:26980050

  15. International Challenge to Predict the Impact of Radioxenon Releases from Medical Isotope Production on a Comprehensive Nuclear Test Ban Treaty Sampling Station

    Eslinger, Paul W.; Bowyer, Ted W.; Achim, Pascal; Chai, T.; Deconninck, Benoit; Freeman, Katie; Generoso, Sylvia; Hayes, Philip; Heidmann, Verena; Hoffman, Ian; Kijima, Yuichi; Krysta, Monika; Malo, Alain; Maurer, Christian; Ngan, Fantine; Robins, Peter; Ross, J. Ole; Saunier, Olivier; Schlosser, Clemens; Schoeppner, Michael; Schrom, Brian T.; Seibert, P.; Stein, Ariel; Ungar, Kurt; Yi, Jing

    2016-03-01

    Abstract The International Monitoring System (IMS) is part of the verification regime for the Comprehensive Nuclear-Test-Ban-Treaty Organization (CTBTO). At entry-into-force, half of the 80 radionuclide stations will be able to measure concentrations of several radioactive xenon isotopes produced in nuclear explosions, and then the full network may be populated with xenon monitoring afterward (Bowyer et al., 2013). Fission-based production of 99Mo for medical purposes also releases radioxenon isotopes to the atmosphere (Saey, 2009). One of the ways to mitigate the effect of emissions from medical isotope production is the use of stack monitoring data, if it were available, so that the effect of radioactive xenon emissions could be subtracted from the effect from a presumed nuclear explosion, when detected at an IMS station location. To date, no studies have addressed the impacts the time resolution or data accuracy of stack monitoring data have on predicted concentrations at an IMS station location. Recently, participants from seven nations used atmospheric transport modeling to predict the time-history of 133Xe concentration measurements at an IMS station in Germany using stack monitoring data from a medical isotope production facility in Belgium. Participants received only stack monitoring data and used the atmospheric transport model and meteorological data of their choice. Some of the models predicted the highest measured concentrations quite well (a high composite statistical model comparison rank or a small mean square error with the measured values). The results suggest release data on a 15 min time spacing is best. The model comparison rank and ensemble analysis suggests that combining multiple models may provide more accurate predicted concentrations than any single model. Further research is needed to identify optimal methods for selecting ensemble members and those methods may depend on the specific transport problem. None of the submissions based only

  16. Predicting the bioavailability of phosphorus in soil amended with phosphate rocks using isotopic exchange kinetics

    Investigations on plant responses to applications of various forms and rates of P fertilizers usually involve glasshouse and/or field experiments. This traditional procedure assumes that whatever the soil-fertilizer-plant system, increase in total P uptake by plant between no P treatment (control) and fertilizer treatment equals the plant P uptake from fertilizer. This study uses the isotopic exchange techniques in the laboratory to predict bioavailability of P fertilizers without the need to conduct glasshouse or field experiments. Serdang series soil (Typic Paleudult) was incubated with 7 sources of P fertilizers comprising of triple superhosphate (TSP) and phosphate rocks from North Carolina (NCPR), Algeria (APR), Tunisia (TPR), Jordan (JPR), Christmas Island (CIPR) and China (CPR) at the rates of 0, 2, 4, 6 and 8g Kg-' soil with 20% moisture content at room temperature in three replications. The soils were sampled at 1, 3, 6 and 9 months after incubation and isotopically exchangeable p determined by the method of Fardeau and Jappe (1976). Intensity, quantity and capacity factors of soil P were calculated and the residual availability of these fertilizers were predicted. Phosphorus in solution was highest in TSP treated soil for all treatments. Among the phosphate rocks, NCPR at rate 8g kg-' soil gave the highest value while, CPR at rate 2 gave the lowest value. Thus showing that these PRs have different reactivities in this soil, where NCPR, APR, TPR and JPR were the reactive PR, while CIPR and CPR were the unreactive ones. The isotopically exchangeable P at one minute (1) in the soil sampled 9 months after incubation was found to correlate very well with plant P uptake by oil palm seedlings grown under the same conditions. Calculations made on the percentage of P derived from these fertilizers up to a period of more than one year after application showed that the reactive PRs to have more residual P made available to plants than the unreactive PR

  17. Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T

    Kowalski, Piotr M.; Wunder, Bernd; Jahn, Sandro

    2013-01-01

    Over the last decade experimental studies have shown a large B isotope fractionation between materials carrying boron incorporated in trigonally and tetrahedrally coordinated sites, but the mechanisms responsible for producing the observed isotopic signatures are poorly known. In order to understand the boron isotope fractionation processes and to obtain a better interpretation of the experimental data and isotopic signatures observed in natural samples, we use first principles calculations based on density functional theory in conjunction with ab initio molecular dynamics and a new pseudofrequency analysis method to investigate the B isotope fractionation between B-bearing minerals (such as tourmaline and micas) and aqueous fluids containing HBO and HBO4- species. We confirm the experimental finding that the isotope fractionation is mainly driven by the coordination of the fractionating boron atoms and have found in addition that the strength of the produced isotopic signature is strongly correlated with the Bsbnd O bond length. We also demonstrate the ability of our computational scheme to predict the isotopic signatures of fluids at extreme pressures by showing the consistency of computed pressure-dependent β factors with the measured pressure shifts of the Bsbnd O vibrational frequencies of HBO and HBO4- in aqueous fluid. The comparison of the predicted with measured fractionation factors between boromuscovite and neutral fluid confirms the existence of the admixture of tetrahedral boron species in neutral fluid at high P and T found experimentally, which also explains the inconsistency between the various measurements on the tourmaline-mica system reported in the literature. Our investigation shows that the calculated equilibrium isotope fractionation factors have an accuracy comparable to the experiments and give unique and valuable insight into the processes governing the isotope fractionation mechanisms on the atomic scale.

  18. Accurate Quantification of Selenoprotein P (SEPP1) in Plasma Using Isotopically Enriched Seleno-peptides and Species-Specific Isotope Dilution with HPLC Coupled to ICP-MS/MS.

    Deitrich, Christian L; Cuello-Nuñez, Susana; Kmiotek, Diana; Torma, Frank Attila; Del Castillo Busto, Maria Estela; Fisicaro, Paola; Goenaga-Infante, Heidi

    2016-06-21

    A novel strategy for the absolute quantification of selenium (Se) included in selenoprotein P (SEPP1), an important biomarker for human nutrition and disease, including diabetes and cancer, is presented here for the first time. It is based on the use of species-specific double isotope dilution mass spectrometry (SSIDA) in combination with HPLC-ICP-MS/MS for the determination of protein bound Se down to the peptide level in a complex plasma matrix with a total content of Se of 105.5 μg kg(-1). The method enabled the selective Se speciation analysis of human plasma samples without the need of extensive cleanup or preconcentration steps as required for traditional protein mass spectrometric approaches. To assess the method accuracy, two plasma reference materials, namely, BCR-637 and SRM1950, for which literature data and a reference value for SEPP1 have been reported, were analyzed using complementary hyphenated methods and the species-specific approach developed in this work. The Se mass fractions obtained via the isotopic ratios (78)Se/(76)Se and (82)Se/(76)Se for each of the Se-peptides, namely, ENLPSLCSUQGLR (ENL) and AEENITESCQUR (AEE) (where U is SeCys), were found to agree within 2.4%. A relative expanded combined uncertainty (k = 2) of 5.4% was achieved for a Se (as SEPP1) mass fraction of approximately 60 μg kg(-1). This work represents a systematic approach to the accurate quantitation of plasma SEPP1 at clinical levels using SSIDA quantification. Such methodology will be invaluable for the certification of reference materials and the provision of reference values to clinical measurements and clinical trials. PMID:27108743

  19. Elaboration of advanced predictive and interpretive models in hydrogeology: Isotope tracer movement description in the aeration zone and groundwater systems

    The authors described a cascade multicompartment model to predict migration on radioisotopes in multiplayer geological bodies on the base of the residence time and retardation factor concepts and isotope tracer techniques. The model developed needs a combination of isotope tracer techniques as a source of data on key parameters of the radionuclides transfer in geological media. The model to predict radionuclides migration takes into account a multiplayer lithological construction of the protective barrier. The Chernobyl radionuclides released into the environment should be actively used to verify mathematical models and different methodological approaches. (author)

  20. Isotopes as validation tools for predictions of the impact of Amazonian deforestation on climate and regional hydrology

    Isotopic analysis and modelling of the Amazon Basin have both been reported for about thirty years. Isotopic data have been used to explain important characteristics of Amazonian hydrologic cycling by means of simple models. To date there has been no attempt to use isotopic data to evaluate global climate models employed to predict the possible impacts of Amazonian deforestation. This paper reviews the history of isotopic analysis and simulations of deforestation in the Amazon and initiates isotopic evaluation of GCMs. It is shown that one widely reported simulation set gives seasonal transpiration and re-evaporated canopy interception budgets different from those derived from isotopic analysis. It is found that temporal changes (1965 to 1990) in wet season deuterium excess differences between Belem and Manaus are consistent with GCM results only if there has been a relative increase in evaporation from non-fractionating water sources over this period. We propose synergistic future interactions among the climate/hydrological modelling and isotopic analysis communities in order to improve confidence in simulations of Amazonian deforestation. (author)

  1. Isotopic Soret effect in ternary mixtures: Theoretical predictions and molecular simulations

    Artola, Pierre-Arnaud, E-mail: pierre-arnaud.artola@u-psud.fr [Laboratoire de Chimie-Physique, Université de Paris-Sud, Orsay (France); Rousseau, Bernard [Laboratoire de Chimie-Physique, CNRS Université de Paris-Sud, Orsay (France)

    2015-11-07

    In this paper, we study the Soret effect in ternary fluid mixtures of isotopic argon like atoms. Soret coefficients have been computed using non-equilibrium molecular dynamics and a theoretical approach based on our extended Prigogine model (with mass effect) and generalized to mixtures with any number of components. As is well known for binary mixture studies, the heaviest component always accumulates on the cold side whereas the lightest species accumulate on the hot side. An interesting behavior is observed for the species with the intermediate mass: it can accumulate on both sides, depending on composition and mass ratios. A simple picture can be given to understand this change of sign: the intermediate mass species can be seen as evolving in an equivalent fluid whose species mass varies with composition. An excellent prediction of all simulated data has been obtained using our model including the change of sign of the Soret coefficient for species with intermediate mass.

  2. Measurement of (alpha,n) reaction cross sections of erbium isotopes for testing astrophysical rate predictions

    Kiss, G G; Rauscher, T; Török, Zs; Csedreki, L; Fülöp, Zs; Gyürky, Gy; Halász, Z

    2015-01-01

    The $\\gamma$-process in core-collapse and/or type Ia supernova explosions is thought to explain the origin of the majority of the so-called $p$ nuclei (the 35 proton-rich isotopes between Se and Hg). Reaction rates for $\\gamma$-process reaction network studies have to be predicted using Hauser-Feshbach statistical model calculations. Recent investigations have shown problems in the prediction of $\\alpha$-widths at astrophysical energies which are an essential input for the statistical model. It has an impact on the reliability of abundance predictions in the upper mass range of the $p$ nuclei. With the measurement of the $^{164,166}$Er($\\alpha$,n)$^{167,169}$Yb reaction cross sections at energies close to the astrophysically relevant energy range we tested the recently suggested low energy modification of the $\\alpha$+nucleus optical potential in a mass region where $\\gamma$-process calculations exhibit an underproduction of the $p$ nuclei. Using the same optical potential for the $\\alpha$-width which was der...

  3. How accurately can subject-specific finite element models predict strains and strength of human femora? Investigation using full-field measurements.

    Grassi, Lorenzo; Väänänen, Sami P; Ristinmaa, Matti; Jurvelin, Jukka S; Isaksson, Hanna

    2016-03-21

    Subject-specific finite element models have been proposed as a tool to improve fracture risk assessment in individuals. A thorough laboratory validation against experimental data is required before introducing such models in clinical practice. Results from digital image correlation can provide full-field strain distribution over the specimen surface during in vitro test, instead of at a few pre-defined locations as with strain gauges. The aim of this study was to validate finite element models of human femora against experimental data from three cadaver femora, both in terms of femoral strength and of the full-field strain distribution collected with digital image correlation. The results showed a high accuracy between predicted and measured principal strains (R(2)=0.93, RMSE=10%, 1600 validated data points per specimen). Femoral strength was predicted using a rate dependent material model with specific strain limit values for yield and failure. This provided an accurate prediction (strain accuracy was comparable to that obtained in state-of-the-art studies which validated their prediction accuracy against 10-16 strain gauge measurements. Fracture force was accurately predicted, with the predicted failure location being very close to the experimental fracture rim. Despite the low sample size and the single loading condition tested, the present combined numerical-experimental method showed that finite element models can predict femoral strength by providing a thorough description of the local bone mechanical response. PMID:26944687

  4. Kinetics of the Reaction of the Heaviest Hydrogen Atom with H2, the 4Heμ + H2 -> 4HeμΗ + H Reaction: Experiments, Accurate Quantal Calculations, and Variational Transition State Theory, including Kinetic Isotope Effects for a Factor of 36.1 in Isotopic Mass

    Fleming, Donald G.; Arseneau, Donald J.; Sukhorukov, Oleksandr; Brewer, Jess H.; Mielke, Steven L.; Truhlar, Donald G.; Schatz, George C.; Garrett, Bruce C.; Peterson, Kirk A.

    2011-11-14

    The neutral muonic helium atom {sup 4}He{mu}, in which one of the electrons of He is replaced by a negative muon, may be effectively regarded as the heaviest isotope of the hydrogen atom, with a mass of 4.115 amu. We report details of the first muon spin rotation ({mu}SR) measurements of the chemical reaction rate constant of {sup 4}He{mu} with molecular hydrogen, {sup 4}He{mu} + H{sub 2} {yields} {sup 4}He{mu}H + H, at temperatures of 295.5, 405, and 500 K, as well as a {mu}SR measurement of the hyperfine coupling constant of muonic He at high pressures. The experimental rate constants, k{sub He{mu}}, are compared with the predictions of accurate quantum mechanical (QM) dynamics calculations carried out on a well converged Born-Huang (BH) potential energy surface, based on complete configuration interaction calculations and including a Born-Oppenheimer diagonal correction. At the two highest measured temperatures the agreement between the quantum theory and experiment is good to excellent, well within experimental uncertainties that include an estimate of possible systematic error, but at 295.5 K the quantum calculations for k{sub He{mu}} are below the experimental value by 2.1 times the experimental uncertainty estimates. Possible reasons for this discrepancy are discussed. Variational transition state theory calculations with multidimensional tunneling have also been carried out for k{sub He{mu}} on the BH surface, and they agree with the accurate QM rate constants to within 30% over a wider temperature range of 200-1000 K. Comparisons between theory and experiment are also presented for the rate constants for both the D + H{sub 2} and Mu + H{sub 2} reactions in a novel study of kinetic isotope effects for the H + H{sub 2} reactions over a factor of 36.1 in isotopic mass of the atomic reactant.

  5. Isotopic uncertainty assessment due to nuclear data uncertainties in high-burnup samples.

    Cabellos de Francisco, Oscar Luis; Martínez, J. S.; Diez de la Obra, Carlos Javier

    2011-01-01

    The accurate prediction of the spent nuclear fuel content is essential for its safe and optimized transportation, storage and management. This isotopic evolution can be predicted using powerful codes and methodologies throughout irradiation as well as cooling time periods. However, in order to have a realistic confidence level in the prediction of spent fuel isotopic content, it is desirable to determine how uncertainties affect isotopic prediction calculations by quantifying their associ...

  6. PSSP-RFE: accurate prediction of protein structural class by recursive feature extraction from PSI-BLAST profile, physical-chemical property and functional annotations.

    Liqi Li

    Full Text Available Protein structure prediction is critical to functional annotation of the massively accumulated biological sequences, which prompts an imperative need for the development of high-throughput technologies. As a first and key step in protein structure prediction, protein structural class prediction becomes an increasingly challenging task. Amongst most homological-based approaches, the accuracies of protein structural class prediction are sufficiently high for high similarity datasets, but still far from being satisfactory for low similarity datasets, i.e., below 40% in pairwise sequence similarity. Therefore, we present a novel method for accurate and reliable protein structural class prediction for both high and low similarity datasets. This method is based on Support Vector Machine (SVM in conjunction with integrated features from position-specific score matrix (PSSM, PROFEAT and Gene Ontology (GO. A feature selection approach, SVM-RFE, is also used to rank the integrated feature vectors through recursively removing the feature with the lowest ranking score. The definitive top features selected by SVM-RFE are input into the SVM engines to predict the structural class of a query protein. To validate our method, jackknife tests were applied to seven widely used benchmark datasets, reaching overall accuracies between 84.61% and 99.79%, which are significantly higher than those achieved by state-of-the-art tools. These results suggest that our method could serve as an accurate and cost-effective alternative to existing methods in protein structural classification, especially for low similarity datasets.

  7. Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles

    SONG HuarJie; HUANG Feng-Lei

    2011-01-01

    @@ We predict the densities of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine(RDX)by introducing a factor of(1+1.5×10(-4)T)into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams-Stone-Misquitta method.The predicted values are within an accuracy of 1%of the density from O to 430K and closely reproduced the RDX densities under hydrostatic compression.This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected,which is a long-standing issue in the field of energetic materials.%We predict the densities of crystalline hexahydro-l,3,5-trinitro-l,3,5-triazine (RDX) by introducing a factor of (1+1.5 x 10~* T) into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams-Stone-Misquitta method. The predicted values are within an accuracy of 1% of the density from 0 to 430 K and closely reproduced the RDX densities under hydrostatic compression. This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected, which is a long-standing issue in the Beld of energetic materials.

  8. Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.

    Sengupta, Arkajyoti; Ramabhadran, Raghunath O; Raghavachari, Krishnan

    2014-08-14

    In this study we have used the connectivity-based hierarchy (CBH) method to derive accurate heats of formation of a range of biomolecules, 18 amino acids and 10 barbituric acid/uracil derivatives. The hierarchy is based on the connectivity of the different atoms in a large molecule. It results in error-cancellation reaction schemes that are automated, general, and can be readily used for a broad range of organic molecules and biomolecules. Herein, we first locate stable conformational and tautomeric forms of these biomolecules using an accurate level of theory (viz. CCSD(T)/6-311++G(3df,2p)). Subsequently, the heats of formation of the amino acids are evaluated using the CBH-1 and CBH-2 schemes and routinely employed density functionals or wave function-based methods. The calculated heats of formation obtained herein using modest levels of theory and are in very good agreement with those obtained using more expensive W1-F12 and W2-F12 methods on amino acids and G3 results on barbituric acid derivatives. Overall, the present study (a) highlights the small effect of including multiple conformers in determining the heats of formation of biomolecules and (b) in concurrence with previous CBH studies, proves that use of the more effective error-cancelling isoatomic scheme (CBH-2) results in more accurate heats of formation with modestly sized basis sets along with common density functionals or wave function-based methods. PMID:25068299

  9. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints

    Shiyao Wang; Zhidong Deng; Gang Yin

    2016-01-01

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS–inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ...

  10. Knowledge-guided docking: Accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock

    Cleves, AE; Jain, AN

    2015-01-01

    © 2015 The Author(s). Prediction of the bound configuration of small-molecule ligands that differ substantially from the cognate ligand of a protein co-crystal structure is much more challenging than re-docking the cognate ligand. Success rates for cross-docking in the range of 20-30 % are common. We present an approach that uses structural information known prior to a particular cutoff-date to make predictions on ligands whose bounds structures were determined later. The knowledge-guided doc...

  11. Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes

    Highlights: ► A novel method is introduced for desk calculation of toxicity of benzoic acid derivatives. ► There is no need to use QSAR and QSTR methods, which are based on computer codes. ► The predicted results of 58 compounds are more reliable than those predicted by QSTR method. ► The present method gives good predictions for further 324 benzoic acid compounds. - Abstract: Most of benzoic acid derivatives are toxic, which may cause serious public health and environmental problems. Two novel simple and reliable models are introduced for desk calculations of the toxicity of benzoic acid compounds in mice via oral LD50 with more reliance on their answers as one could attach to the more complex outputs. They require only elemental composition and molecular fragments without using any computer codes. The first model is based on only the number of carbon and hydrogen atoms, which can be improved by several molecular fragments in the second model. For 57 benzoic compounds, where the computed results of quantitative structure–toxicity relationship (QSTR) were recently reported, the predicted results of two simple models of present method are more reliable than QSTR computations. The present simple method is also tested with further 324 benzoic acid compounds including complex molecular structures, which confirm good forecasting ability of the second model.

  12. Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes

    Keshavarz, Mohammad Hossein, E-mail: mhkeshavarz@mut-es.ac.ir [Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Isfahan, Islamic Republic of Iran (Iran, Islamic Republic of); Gharagheizi, Farhad [Department of Chemical Engineering, Buinzahra Branch, Islamic Azad University, Buinzahra, Islamic Republic of Iran (Iran, Islamic Republic of); Shokrolahi, Arash; Zakinejad, Sajjad [Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Isfahan, Islamic Republic of Iran (Iran, Islamic Republic of)

    2012-10-30

    Highlights: Black-Right-Pointing-Pointer A novel method is introduced for desk calculation of toxicity of benzoic acid derivatives. Black-Right-Pointing-Pointer There is no need to use QSAR and QSTR methods, which are based on computer codes. Black-Right-Pointing-Pointer The predicted results of 58 compounds are more reliable than those predicted by QSTR method. Black-Right-Pointing-Pointer The present method gives good predictions for further 324 benzoic acid compounds. - Abstract: Most of benzoic acid derivatives are toxic, which may cause serious public health and environmental problems. Two novel simple and reliable models are introduced for desk calculations of the toxicity of benzoic acid compounds in mice via oral LD{sub 50} with more reliance on their answers as one could attach to the more complex outputs. They require only elemental composition and molecular fragments without using any computer codes. The first model is based on only the number of carbon and hydrogen atoms, which can be improved by several molecular fragments in the second model. For 57 benzoic compounds, where the computed results of quantitative structure-toxicity relationship (QSTR) were recently reported, the predicted results of two simple models of present method are more reliable than QSTR computations. The present simple method is also tested with further 324 benzoic acid compounds including complex molecular structures, which confirm good forecasting ability of the second model.

  13. Survival outcomes scores (SOFT, BAR, and Pedi-SOFT) are accurate in predicting post-liver transplant survival in adolescents.

    Conjeevaram Selvakumar, Praveen Kumar; Maksimak, Brian; Hanouneh, Ibrahim; Youssef, Dalia H; Lopez, Rocio; Alkhouri, Naim

    2016-09-01

    SOFT and BAR scores utilize recipient, donor, and graft factors to predict the 3-month survival after LT in adults (≥18 years). Recently, Pedi-SOFT score was developed to predict 3-month survival after LT in young children (≤12 years). These scoring systems have not been studied in adolescent patients (13-17 years). We evaluated the accuracy of these scoring systems in predicting the 3-month post-LT survival in adolescents through a retrospective analysis of data from UNOS of patients aged 13-17 years who received LT between 03/01/2002 and 12/31/2012. Recipients of combined organ transplants, donation after cardiac death, or living donor graft were excluded. A total of 711 adolescent LT recipients were included with a mean age of 15.2±1.4 years. A total of 100 patients died post-LT including 33 within 3 months. SOFT, BAR, and Pedi-SOFT scores were all found to be good predictors of 3-month post-transplant survival outcome with areas under the ROC curve of 0.81, 0.80, and 0.81, respectively. All three scores provided good accuracy for predicting 3-month survival post-LT in adolescents and may help clinical decision making to optimize survival rate and organ utilization. PMID:27478012

  14. Externally validated HPV-based prognostic nomogram for oropharyngeal carcinoma patients yields more accurate predictions than TNM staging

    Purpose: Due to the established role of the human papillomavirus (HPV), the optimal treatment for oropharyngeal carcinoma is currently under debate. We evaluated the most important determinants of treatment outcome to develop a multifactorial predictive model that could provide individualized predictions of treatment outcome in oropharyngeal carcinoma patients. Methods: We analyzed the association between clinico-pathological factors and overall and progression-free survival in 168 OPSCC patients treated with curative radiotherapy or concurrent chemo-radiation. A multivariate model was validated in an external dataset of 189 patients and compared to the TNM staging system. This nomogram will be made publicly available at (www.predictcancer.org). Results: Predictors of unfavorable outcomes were negative HPV-status, moderate to severe comorbidity, T3–T4 classification, N2b–N3 stage, male gender, lower hemoglobin levels and smoking history of more than 30 pack years. Prediction of overall survival using the multi-parameter model yielded a C-index of 0.82 (95% CI, 0.76–0.88). Validation in an independent dataset yielded a C-index of 0.73 (95% CI, 0.66–0.79. For progression-free survival, the model’s C-index was 0.80 (95% CI, 0.76–0.88), with a validation C-index of 0.67, (95% CI, 0.59–0.74). Stratification of model estimated probabilities showed statistically different prognosis groups in both datasets (p < 0.001). Conclusion: This nomogram was superior to TNM classification or HPV status alone in an independent validation dataset for prediction of overall and progression-free survival in OPSCC patients, assigning patients to distinct prognosis groups. These individualized predictions could be used to stratify patients for treatment de-escalation trials

  15. Accurate and efficient prediction of fine-resolution hydrologic and carbon dynamic simulations from coarse-resolution models

    Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning

    2016-02-01

    The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.

  16. How accurate is our prediction of biopsy outcome? PCA3-based nomograms in personalized diagnosis of prostate cancer

    Salagierski, Maciej; Sosnowski, Marek; Schalken, Jack A.

    2012-01-01

    Purpose The sensitivity and specificity of prostate-specific antigen (PSA) alone to select men for prostate biopsy remain suboptimal. This review aims at presenting a review of current prostate cancer (PCa) nomograms that incorporate Prostate Cancer Gene 3 (PCA3), which was designed to outperform PSA at predicting biopsy outcome. Materials and methods The PubMed database and current literature search was conducted for reports on PCA3-based nomograms and tools for examining the risk of a posit...

  17. Accurate Prediction of Advanced Liver Fibrosis Using the Decision Tree Learning Algorithm in Chronic Hepatitis C Egyptian Patients

    Somaya Hashem; Gamal Esmat; Wafaa Elakel; Shahira Habashy; Safaa Abdel Raouf; Samar Darweesh; Mohamad Soliman; Mohamed Elhefnawi; Mohamed El-Adawy; Mahmoud ElHefnawi

    2016-01-01

    Background/Aim. Respectively with the prevalence of chronic hepatitis C in the world, using noninvasive methods as an alternative method in staging chronic liver diseases for avoiding the drawbacks of biopsy is significantly increasing. The aim of this study is to combine the serum biomarkers and clinical information to develop a classification model that can predict advanced liver fibrosis. Methods. 39,567 patients with chronic hepatitis C were included and randomly divided into two separate...

  18. ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

    Lei, Tailong; Li, Youyong; Song, Yunlong; Li, Dan; Sun, Huiyong; Hou, Tingjun

    2016-01-01

    Background Determination of acute toxicity, expressed as median lethal dose (LD50), is one of the most important steps in drug discovery pipeline. Because in vivo assays for oral acute toxicity in mammals are time-consuming and costly, there is thus an urgent need to develop in silico prediction models of oral acute toxicity. Results In this study, based on a comprehensive data set containing 7314 diverse chemicals with rat oral LD50 values, relevance vector machine (RVM) technique was employ...

  19. An Optimized Method for Accurate Fetal Sex Prediction and Sex Chromosome Aneuploidy Detection in Non-Invasive Prenatal Testing

    Li, Haibo; Ding, Jie; Wen, Ping; Zhang, Qin; Xiang, Jingjing; Li, Qiong; Xuan, Liming; Kong, Lingyin; Mao, Yan; Zhu, Yijun; Shen, Jingjing; Liang, Bo; Li, Hong

    2016-01-01

    Massively parallel sequencing (MPS) combined with bioinformatic analysis has been widely applied to detect fetal chromosomal aneuploidies such as trisomy 21, 18, 13 and sex chromosome aneuploidies (SCAs) by sequencing cell-free fetal DNA (cffDNA) from maternal plasma, so-called non-invasive prenatal testing (NIPT). However, many technical challenges, such as dependency on correct fetal sex prediction, large variations of chromosome Y measurement and high sensitivity to random reads mapping, may result in higher false negative rate (FNR) and false positive rate (FPR) in fetal sex prediction as well as in SCAs detection. Here, we developed an optimized method to improve the accuracy of the current method by filtering out randomly mapped reads in six specific regions of the Y chromosome. The method reduces the FNR and FPR of fetal sex prediction from nearly 1% to 0.01% and 0.06%, respectively and works robustly under conditions of low fetal DNA concentration (1%) in testing and simulation of 92 samples. The optimized method was further confirmed by large scale testing (1590 samples), suggesting that it is reliable and robust enough for clinical testing. PMID:27441628

  20. Accurate Prediction of Advanced Liver Fibrosis Using the Decision Tree Learning Algorithm in Chronic Hepatitis C Egyptian Patients

    Somaya Hashem

    2016-01-01

    Full Text Available Background/Aim. Respectively with the prevalence of chronic hepatitis C in the world, using noninvasive methods as an alternative method in staging chronic liver diseases for avoiding the drawbacks of biopsy is significantly increasing. The aim of this study is to combine the serum biomarkers and clinical information to develop a classification model that can predict advanced liver fibrosis. Methods. 39,567 patients with chronic hepatitis C were included and randomly divided into two separate sets. Liver fibrosis was assessed via METAVIR score; patients were categorized as mild to moderate (F0–F2 or advanced (F3-F4 fibrosis stages. Two models were developed using alternating decision tree algorithm. Model 1 uses six parameters, while model 2 uses four, which are similar to FIB-4 features except alpha-fetoprotein instead of alanine aminotransferase. Sensitivity and receiver operating characteristic curve were performed to evaluate the performance of the proposed models. Results. The best model achieved 86.2% negative predictive value and 0.78 ROC with 84.8% accuracy which is better than FIB-4. Conclusions. The risk of advanced liver fibrosis, due to chronic hepatitis C, could be predicted with high accuracy using decision tree learning algorithm that could be used to reduce the need to assess the liver biopsy.

  1. An Optimized Method for Accurate Fetal Sex Prediction and Sex Chromosome Aneuploidy Detection in Non-Invasive Prenatal Testing.

    Ting Wang

    Full Text Available Massively parallel sequencing (MPS combined with bioinformatic analysis has been widely applied to detect fetal chromosomal aneuploidies such as trisomy 21, 18, 13 and sex chromosome aneuploidies (SCAs by sequencing cell-free fetal DNA (cffDNA from maternal plasma, so-called non-invasive prenatal testing (NIPT. However, many technical challenges, such as dependency on correct fetal sex prediction, large variations of chromosome Y measurement and high sensitivity to random reads mapping, may result in higher false negative rate (FNR and false positive rate (FPR in fetal sex prediction as well as in SCAs detection. Here, we developed an optimized method to improve the accuracy of the current method by filtering out randomly mapped reads in six specific regions of the Y chromosome. The method reduces the FNR and FPR of fetal sex prediction from nearly 1% to 0.01% and 0.06%, respectively and works robustly under conditions of low fetal DNA concentration (1% in testing and simulation of 92 samples. The optimized method was further confirmed by large scale testing (1590 samples, suggesting that it is reliable and robust enough for clinical testing.

  2. Accurate Prediction of Advanced Liver Fibrosis Using the Decision Tree Learning Algorithm in Chronic Hepatitis C Egyptian Patients.

    Hashem, Somaya; Esmat, Gamal; Elakel, Wafaa; Habashy, Shahira; Abdel Raouf, Safaa; Darweesh, Samar; Soliman, Mohamad; Elhefnawi, Mohamed; El-Adawy, Mohamed; ElHefnawi, Mahmoud

    2016-01-01

    Background/Aim. Respectively with the prevalence of chronic hepatitis C in the world, using noninvasive methods as an alternative method in staging chronic liver diseases for avoiding the drawbacks of biopsy is significantly increasing. The aim of this study is to combine the serum biomarkers and clinical information to develop a classification model that can predict advanced liver fibrosis. Methods. 39,567 patients with chronic hepatitis C were included and randomly divided into two separate sets. Liver fibrosis was assessed via METAVIR score; patients were categorized as mild to moderate (F0-F2) or advanced (F3-F4) fibrosis stages. Two models were developed using alternating decision tree algorithm. Model 1 uses six parameters, while model 2 uses four, which are similar to FIB-4 features except alpha-fetoprotein instead of alanine aminotransferase. Sensitivity and receiver operating characteristic curve were performed to evaluate the performance of the proposed models. Results. The best model achieved 86.2% negative predictive value and 0.78 ROC with 84.8% accuracy which is better than FIB-4. Conclusions. The risk of advanced liver fibrosis, due to chronic hepatitis C, could be predicted with high accuracy using decision tree learning algorithm that could be used to reduce the need to assess the liver biopsy. PMID:26880886

  3. Efficient Separation and Accurate Isotopic Determination of Lithium in Brine%盐湖卤水中锂的高效分离及其同位素比值的精确测定进展

    马茹莹; 韩凤清; 罗重光; 闫建平; 张燕霞

    2012-01-01

    The significant relative mass difference between the two stable isotopes of lithium makes a great lithium isotopic fractionation in nature materials. Lithium isotopes, as a tracer, have been used to indicate the material source and formation mechanism of lithium deposit. At present,the lithium isotope ratio was measured by thermal ionization mass spectrometry (TIMS) or the multiple collector inductively coupled plasma mass spectrometry ( MC-ICP-MS). Both methods require the lithium completely separated from other elements. The adsorption method, in all the lithium extractive technique,could produce higher recovery rate and minimize isotopic fractionation. This paper mainly introduced the progress of the separation and accurate isotopic determination of lithium in brine at home and abroad in recent years.%锂的两个稳定同位素相对质量差较大,导致了自然界中的锂同位素分馏强烈.卤水中锂同位素作为良好示踪剂,可用以指示盐湖锂矿床的物质来源和形成机理.现阶段一般用热电离质谱法(TIMS)或多接收器电感耦合等离子质谱法(MC-ICP-MS)测量锂同位素比值,这两种方法都需要将锂从样品中与其它元素完全分离.在现有的卤水提锂方法中,吸附法能够得到较高的锂回收率,减少了锂同位素在提取过程中的分馏效应.本文主要介绍国内外近年来在提取锂和准确测定锂同位素比值方面所取得的进展.

  4. Accurately Predicting the Density and Hydrostatic Compression of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine from First Principles

    We predict the densities of crystalline hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by introducing a factor of (1+1.5 × 10−4T) into the wavefunction-based potential of RDX constructed from first principles using the symmetry-adapted perturbation theory and the Williams—Stone—Misquitta method. The predicted values are within an accuracy of 1% of the density from 0 to 430 K and closely reproduced the RDX densities under hydrostatic compression. This work heralds a promising approach to predicting accurately the densities of high explosives at temperatures and pressures to which they are often subjected, which is a long-standing issue in the field of energetic materials. (condensed matter: structure, mechanical and thermal properties)

  5. aPPRove: An HMM-Based Method for Accurate Prediction of RNA-Pentatricopeptide Repeat Protein Binding Events

    Harrison, Thomas; Ruiz, Jaime; Sloan, Daniel B.; Ben-Hur, Asa; Boucher, Christina

    2016-01-01

    Pentatricopeptide repeat containing proteins (PPRs) bind to RNA transcripts originating from mitochondria and plastids. There are two classes of PPR proteins. The P class contains tandem P-type motif sequences, and the PLS class contains alternating P, L and S type sequences. In this paper, we describe a novel tool that predicts PPR-RNA interaction; specifically, our method, which we call aPPRove, determines where and how a PLS-class PPR protein will bind to RNA when given a PPR and one or more RNA transcripts by using a combinatorial binding code for site specificity proposed by Barkan et al. Our results demonstrate that aPPRove successfully locates how and where a PPR protein belonging to the PLS class can bind to RNA. For each binding event it outputs the binding site, the amino-acid-nucleotide interaction, and its statistical significance. Furthermore, we show that our method can be used to predict binding events for PLS-class proteins using a known edit site and the statistical significance of aligning the PPR protein to that site. In particular, we use our method to make a conjecture regarding an interaction between CLB19 and the second intronic region of ycf3. The aPPRove web server can be found at www.cs.colostate.edu/~approve. PMID:27560805

  6. Accurate prediction of the toxicity of benzoic acid compounds in mice via oral without using any computer codes.

    Keshavarz, Mohammad Hossein; Gharagheizi, Farhad; Shokrolahi, Arash; Zakinejad, Sajjad

    2012-10-30

    Most of benzoic acid derivatives are toxic, which may cause serious public health and environmental problems. Two novel simple and reliable models are introduced for desk calculations of the toxicity of benzoic acid compounds in mice via oral LD(50) with more reliance on their answers as one could attach to the more complex outputs. They require only elemental composition and molecular fragments without using any computer codes. The first model is based on only the number of carbon and hydrogen atoms, which can be improved by several molecular fragments in the second model. For 57 benzoic compounds, where the computed results of quantitative structure-toxicity relationship (QSTR) were recently reported, the predicted results of two simple models of present method are more reliable than QSTR computations. The present simple method is also tested with further 324 benzoic acid compounds including complex molecular structures, which confirm good forecasting ability of the second model. PMID:22959133

  7. Predicting College Students' First Year Success: Should Soft Skills Be Taken into Consideration to More Accurately Predict the Academic Achievement of College Freshmen?

    Powell, Erica Dion

    2013-01-01

    This study presents a survey developed to measure the skills of entering college freshmen in the areas of responsibility, motivation, study habits, literacy, and stress management, and explores the predictive power of this survey as a measure of academic performance during the first semester of college. The survey was completed by 334 incoming…

  8. Benchmark of SCALE (SAS2H) isotopic predictions of depletion analyses for San Onofre PWR MOX fuel

    Hermann, O.W.

    2000-02-01

    The isotopic composition of mixed-oxide (MOX) fuel, fabricated with both uranium and plutonium, after discharge from reactors is of significant interest to the Fissile Materials Disposition Program. The validation of the SCALE (SAS2H) depletion code for use in the prediction of isotopic compositions of MOX fuel, similar to previous validation studies on uranium-only fueled reactors, has corresponding significance. The EEI-Westinghouse Plutonium Recycle Demonstration Program examined the use of MOX fuel in the San Onofre PWR, Unit 1, during cycles 2 and 3. Isotopic analyses of the MOX spent fuel were conducted on 13 actinides and {sup 148}Nd by either mass or alpha spectrometry. Six fuel pellet samples were taken from four different fuel pins of an irradiated MOX assembly. The measured actinide inventories from those samples has been used to benchmark SAS2H for MOX fuel applications. The average percentage differences in the code results compared with the measurement were {minus}0.9% for {sup 235}U and 5.2% for {sup 239}Pu. The differences for most of the isotopes were significantly larger than in the cases for uranium-only fueled reactors. In general, comparisons of code results with alpha spectrometer data had extreme differences, although the differences in the calculations compared with mass spectrometer analyses were not extremely larger than that of uranium-only fueled reactors. This benchmark study should be useful in estimating uncertainties of inventory, criticality and dose calculations of MOX spent fuel.

  9. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints

    Shiyao Wang

    2016-02-01

    Full Text Available A high-performance differential global positioning system (GPS  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS–inertial measurement unit (IMU/dead reckoning (DR data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car.

  10. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-01-01

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car. PMID:26927108

  11. An Approach for Validating Actinide and Fission Product Burnup Credit Criticality Safety Analyses-Isotopic Composition Predictions

    The expanded use of burnup credit in the United States (U.S.) for storage and transport casks, particularly in the acceptance of credit for fission products, has been constrained by the availability of experimental fission product data to support code validation. The U.S. Nuclear Regulatory Commission (NRC) staff has noted that the rationale for restricting the Interim Staff Guidance on burnup credit for storage and transportation casks (ISG-8) to actinide-only is based largely on the lack of clear, definitive experiments that can be used to estimate the bias and uncertainty for computational analyses associated with using burnup credit. To address the issues of burnup credit criticality validation, the NRC initiated a project with the Oak Ridge National Laboratory to (1) develop and establish a technically sound validation approach for commercial spent nuclear fuel (SNF) criticality safety evaluations based on best-available data and methods and (2) apply the approach for representative SNF storage and transport configurations/conditions to demonstrate its usage and applicability, as well as to provide reference bias results. The purpose of this paper is to describe the isotopic composition (depletion) validation approach and resulting observations and recommendations. Validation of the criticality calculations is addressed in a companion paper at this conference. For isotopic composition validation, the approach is to determine burnup-dependent bias and uncertainty in the effective neutron multiplication factor (keff) due to bias and uncertainty in isotopic predictions, via comparisons of isotopic composition predictions (calculated) and measured isotopic compositions from destructive radiochemical assay utilizing as much assay data as is available, and a best-estimate Monte Carlo based method. This paper (1) provides a detailed description of the burnup credit isotopic validation approach and its technical bases, (2) describes the application of the approach for

  12. Comparisons of the predicted and measured isotopic composition for high burnup PWR spent fuels

    Comparisons between the calculated and measured isotopic composition for high burnup Korean PWR spent fuel samples were carried out. Spent fuel samples used in this study were obtained from commercial Korean PWRs, Ulchin unit 2 and Yonggwang unit 1. A radiochemical analysis of the spent fuel samples was performed to determine the isotopic compositions of U, Pu, and Nd. The depletion calculations which were carried out using the SAS2H control module in Version 5.1 of the SCALE code system were compared with the results of the radiochemical analyses. The results derived from the measured and calculated concentrations for each isotope of the corresponding samples were generally consistent with the earlier studies and the results were different within a few percent. The validity of the SAS2H control module in Version 5.1 of the SCALE code system could be confirmed in a high burnup spent fuel above 45 GWd/MTU

  13. Accurate measurement of stable isotopes 46Ca and 48Ca in human feces, plasma, and urine in relation to human nutrition of calcium

    A method based on Radiochemical Neutron Activation Analysis (RNAA) is described which allows simultaneous measurement of two stable isotopes of calcium, 46Ca and 48Ca, in human feces, plasma, and urine for the purpose of studying human nutrition and metabolism of calcium. It is shown that these measurements can be made with relative analytical precision of 1-5% depending on the particulars of a given experiment. The method has been applied in humans and data are given showing that kinetics of plasma appearance of 46Ca administered orally with food can be readily investigated. This method allows investigation of a number of important nutritional and metabolic issues in all human population groups without regard to radioisotope safety considerations, and should prove especially helpful in relation to studies of calcium bioavailability from different foods in a variety of population groups for whom use of radiocalcium is not warranted. (Auth.)

  14. Using isotopes to improve impact and hydrological predictions of land-surface schemes in global climate models

    Global climate model (GCM) predictions of the impact of large-scale land-use change date back to 1984 as do the earliest isotopic studies of large-basin hydrology. Despite this coincidence in interest and geography, with both papers focussed on the Amazon, there have been few studies that have tried to exploit isotopic information with the goal of improving climate model simulations of the land-surface. In this paper we analyze isotopic results from the IAEA global data base specifically with the goal of identifying signatures of potential value for improving global and regional climate model simulations of the land-surface. Evaluation of climate model predictions of the impacts of deforestation of the Amazon has been shown to be of significance by recent results which indicate impacts occurring distant from the Amazon i.e. tele-connections causing climate change elsewhere around the globe. It is suggested that these could be similar in magnitude and extent to the global impacts of ENSO events. Validation of GCM predictions associated with Amazonian deforestation are increasingly urgently required because of the additional effects of other aspects of climate change, particularly synergies occurring between forest removal and greenhouse gas increases, especially CO2. Here we examine three decades distributions of deuterium excess across the Amazon and use the results to evaluate the relative importance of the fractionating (partial evaporation) and non-fractionating (transpiration) processes. These results illuminate GCM scenarios of importance to the regional climate and hydrology: (i) the possible impact of increased stomatal resistance in the rainforest caused by higher levels of atmospheric CO2 [4]; and (ii) the consequences of the combined effects of deforestation and global warming on the regions climate and hydrology

  15. PredictSNP2: A Unified Platform for Accurately Evaluating SNP Effects by Exploiting the Different Characteristics of Variants in Distinct Genomic Regions.

    Bendl, Jaroslav; Musil, Miloš; Štourač, Jan; Zendulka, Jaroslav; Damborský, Jiří; Brezovský, Jan

    2016-05-01

    An important message taken from human genome sequencing projects is that the human population exhibits approximately 99.9% genetic similarity. Variations in the remaining parts of the genome determine our identity, trace our history and reveal our heritage. The precise delineation of phenotypically causal variants plays a key role in providing accurate personalized diagnosis, prognosis, and treatment of inherited diseases. Several computational methods for achieving such delineation have been reported recently. However, their ability to pinpoint potentially deleterious variants is limited by the fact that their mechanisms of prediction do not account for the existence of different categories of variants. Consequently, their output is biased towards the variant categories that are most strongly represented in the variant databases. Moreover, most such methods provide numeric scores but not binary predictions of the deleteriousness of variants or confidence scores that would be more easily understood by users. We have constructed three datasets covering different types of disease-related variants, which were divided across five categories: (i) regulatory, (ii) splicing, (iii) missense, (iv) synonymous, and (v) nonsense variants. These datasets were used to develop category-optimal decision thresholds and to evaluate six tools for variant prioritization: CADD, DANN, FATHMM, FitCons, FunSeq2 and GWAVA. This evaluation revealed some important advantages of the category-based approach. The results obtained with the five best-performing tools were then combined into a consensus score. Additional comparative analyses showed that in the case of missense variations, protein-based predictors perform better than DNA sequence-based predictors. A user-friendly web interface was developed that provides easy access to the five tools' predictions, and their consensus scores, in a user-understandable format tailored to the specific features of different categories of variations. To

  16. Application of mass-predictions to isotope-abundances in breeder-reactor cores

    The decay-heat and isotope composition of breeder reactor-cores is calculated at normal shut-down, and a core disintegration event. Using the ORIGRN-code, the influence of the most neutron-rich fission-yield nuclei is studied. Their abundances depend on the assumption about the nuclear data (mass and half-lives). The total decay-heat is not changed from any technically view-point. (orig.)

  17. Application of mass-predictions to isotope-abundances in breeder-reactor cores

    Kirchner, G

    1981-01-01

    The decay-heat and isotope composition of breeder reactor-cores is calculated at normal shut-down, and a core disintegration event. Using the ORIGEN-code, the influence of the most neutron-rich fission-yield nuclei is studied. Their abundances depend on the assumption about the nuclear data (mass and half-lives). The total decay-heat is not changed from any technical viewpoint. (15 refs).

  18. Review of Technical Issues Related to Predicting Isotopic Compositions and Source Terms for High-Burnup LWR Fuel

    Gauld, I. C.; Parks, C. V.

    2000-12-11

    This report has been prepared to review the technical issues important to the prediction of isotopic compositions and source terms for high-burnup, light-water-reactor (LWR) fuel as utilized in the licensing of spent fuel transport and storage systems. The current trend towards higher initial 235U enrichments, more complex assembly designs, and more efficient fuel management schemes has resulted in higher spent fuel burnups than seen in the past. This trend has led to a situation where high-burnup assemblies from operating LWRs now extend beyond the area where available experimental data can be used to validate the computational methods employed to calculate spent fuel inventories and source terms. This report provides a brief review of currently available validation data, including isotopic assays, decay heat measurements, and shielded dose-rate measurements. Potential new sources of experimental data available in the near term are identified. A review of the background issues important to isotopic predictions and some of the perceived technical challenges that high-burnup fuel presents to the current computational methods are discussed. Based on the review, the phenomena that need to be investigated further and the technical issues that require resolution are presented. The methods and data development that may be required to address the possible shortcomings of physics and depletion methods in the high-burnup and high-enrichment regime are also discussed. Finally, a sensitivity analysis methodology is presented. This methodology is currently being investigated at the Oak Ridge National Laboratory as a computational tool to better understand the changing relative significance of the underlying nuclear data in the different enrichment and burnup regimes and to identify the processes that are dominant in the high-burnup regime. The potential application of the sensitivity analysis methodology to help establish a range of applicability for experimental

  19. Trajectory Calculations for Bergman Cyclization Predict H/D Kinetic Isotope Effects Due to Nonstatistical Dynamics in the Product.

    Doubleday, Charles; Boguslav, Mayla; Howell, Caronae; Korotkin, Scott D; Shaked, David

    2016-06-22

    An unusual H/D kinetic isotope effect (KIE) is described, in which isotopic selectivity arises primarily from nonstatistical dynamics in the product. In DFT-based quasiclassical trajectories of Bergman cyclization of (Z)-3-hexen-1,5-diyne (1) at 470 K, the new CC bond retains its energy, and 28% of nascent p-benzyne recrosses back to the enediyne on a vibrational time scale. The competing process of intramolecular vibrational redistribution (IVR) in p-benzyne is too slow to prevent this. Deuteration increases the rate of IVR, which decreases the fraction of recrossing and increases the yield of statistical (trapable) p-benzyne, 2. Trapable yields for three isotopomers of 2 range from 72% to 86%. The resulting KIEs for Bergman cyclization differ substantially from KIEs predicted by transition state theory, which suggests that IVR in this reaction can be studied by conventional KIEs. Leakage of vibrational zero point energy (ZPE) into the reaction coordinate was probed by trajectories in which initial ZPE in the CH/CD stretching modes was reduced by 25%. This did not change the predicted KIEs. PMID:27281683

  20. SCALE 5.1 Predictions of PWR Spent Nuclear Fuel Isotopic Compositions

    Radulescu, Georgeta [ORNL; Gauld, Ian C [ORNL; Ilas, Germina [ORNL

    2010-03-01

    The purpose of this calculation report is to document the comparison to measurement of the isotopic concentrations for pressurized water reactor (PWR) spent nuclear fuel determined with the Standardized Computer Analysis for Licensing Evaluation (SCALE) 5.1 (Ref. ) epletion calculation method. Specifically, the depletion computer code and the cross-section library being evaluated are the twodimensional (2-D) transport and depletion module, TRITON/NEWT,2, 3 and the 44GROUPNDF5 (Ref. 4) cross-section library, respectively, in the SCALE .1 code system.

  1. Prediction of isotope effects for anticipated intermediate structures in the course of bacterial denitrification

    Vibrational-analysis methods have been used to estimate the equilibrium 14N/15N isotope effects to be expected for conversion of nitrite anion to thirteen possible intermediate-state and product-state structures [HONO, NO+, NO, NO-, FeNO, ON*NO2, O*NNO2, O2NNO2, ONO*N, O*NON, ONNO, *NNO, N*NO] in the reduction of nitrite ion to nitrous oxide denitrifying bacteria. The results, taken in combination with previous experimental isotope-effect and tracer studies of the Pseudomonas stutzeri and related systems, are consistent with a suggestion that a second nitrite anion enters the enzyme-catalytic cycle at the stage of a nitrosyl-ion intermediate but re-emerges after entry of the reducing electrons; the product nitrous oxide is then formed by disproportionation of enzymically generated hyponitrous acid. The calculations are consistent with contributions, under different experimental conditions, of several different transition states to limiting the rate of the enzymic reaction. These transition states (and the corresponding experimental conditions) are the transition states for N-O fission in the generation of a mononitrogen electrophilic species from nitrite anion (high reductant, high nitrite concentrations), for attack of nitrite on this electrophile (high reductant, low nitrite concentrations) and for electron transfer to a dinitrogen-trioxide-like species (low reductant concentration). (orig.)

  2. Validation of spent-fuel isotopics predicted by the SCALE-4 depletion sequence

    The Standardized Computer Analyses for Licensing Evaluation (SCALE) code system is used extensively to perform away-from-reactor safety analyses (particularly criticality safety, shielding, and heat transfer analyses) for spent light water reactor fuel. Spent-fuel characteristics, such as radiation sources, heat generation sources, and isotopic concentrations, can be computed within SCALE using the SAS2 control module. At user-defined time steps, the SAS2 sequence performs a radiation transport analysis (via XSDRNPM-S) to obtain appropriate cross sections and spectral parameters for an ORIGEN-S point-depletion analysis. Each ORIGEN-S case produces the burnup-dependent fuel composition to be used in the next spectral calculation. Thus, the burnup-dependent cross sections and spectral parameters generated for ORIGEN-S are dependent on the initial enrichment, specified power history, and assembly model input to SAS2. A final ORIGEN-S case is used to perform the complete depletion/decay analysis using the burnup-dependent cross sections developed by the iterative scheme. The latest version of the SAS2 control module as released with SCALE-4 is denoted SAS2H. The purpose of this paper is to report recent SAS2H/ORIGEN-S calculations that were performed to compare pressurized water reactor (PWR) spent-fuel isotopic concentrations with measured data determined by radiochemical analyses

  3. Defining the Most Accurate Measurable Dimension(s of the Liver in Predicting Liver Volume Based on CT Volumetery and Reconstruction

    Reza Saadat Mostafavi

    2010-05-01

    Full Text Available Background/Objective: The presence of liver volume has a great effect on diagnosis and management of different diseases such as lymphoproliferative conditions. "nPatients and Methods: Abdominal CT scan of 100 patients without any findings for liver disease (in history and imaging was subjected to volumetry and reconstruction. Along with the liver volume, in axial series, the AP diameter of the left lobe (in midline and right lobe (mid-clavicular and lateral maximum diameter of the liver in the mid-axiliary line and maximum diameter to IVC were calculated. In the coronal mid-axillary and sagittal mid-clavicular plane, maximum superior-inferior dimensions were calculated with their various combinations (multiplying. Regression analysis between dimensions and volume were performed. "nResults: The most accurate combination was the superior inferior sagittal dimension multiplied by AP diameter of the right lobe (R squared 0.78, P-value<0.001 and the most solitary dimension was the lateral dimension to IVC in the axial plane (R squared 0.57, P-value<0.001 with an interval of 9-11cm for 68% of normal. "nConclusion: We recommend the lateral maximum diameter of liver from surface to IVC in the axial plane in ultrasound for liver volume prediction with an interval of 9-11cm for 68% of normal. Out of this range is regarded as abnormal.

  4. Accurate Prediction of Essential Fundamental Properties for Semiconductors Used in Solar-Energy Conversion Devices from Range-Separated Hybrid Density Functional Theory

    Harb, Moussab

    2016-01-05

    An essential issue in developing new semiconductors for photovoltaics devices is to design materials with appropriate fundamental parameters related to the light absorption, photogenerated exciton dissociation and charge carrier diffusion. These phenomena are governed by intrinsic properties of the semiconductor like the bandgap, the dielectric constant, the charge carrier effective masses, and the exciton binding energy. We present here the results of a systematic theoretical study on the fundamental properties of a series of selected semiconductors widely used in inorganic photovoltaic and dye-sensitized solar cells such as Si, Ge, CdS, CdSe, CdTe, and GaAs. These intrinsic properties were computed in the framework of the density functional theory (DFT) along with the standard PBE and the range-separated hybrid (HSE06) exchange-correlation functionals. Our calculations clearly show that the computed values using HSE06 reproduce with high accuracy the experimental data. The evaluation and accurate prediction of these key properties using HSE06 open nice perspectives for in silico design of new suitable candidate materials for solar energy conversion applications.

  5. Isotope and Patient Age Predict for PSA Spikes After Permanent Prostate Brachytherapy

    Purpose: To evaluate prostate-specific antigen (PSA) spikes after permanent prostate brachytherapy in low-risk patients. Methods and Materials: The study population consisted of 164 prostate cancer patients who were part of a prospective randomized trial comparing 103Pd and 125I for low-risk disease. Of the 164 patients, 61 (37.2%) received short-course androgen deprivation therapy. The median follow-up was 5.4 years. On average, 11.1 post-treatment PSA measurements were obtained per patient. Biochemical disease-free survival was defined as a PSA level of ≤0.40 ng/mL after nadir. A PSA spike was defined as an increase of ≥0.2 ng/mL, followed by a durable decline to prespike levels. Multiple parameters were evaluated as predictors for a PSA spike. Results: Of the 164 patients, 44 (26.9%) developed a PSA spike. Of the 46 hormone-naive 125I patients and 57 hormone-naive 103Pd patients, 21 (45.7%) and 8 (14.0%) developed a PSA spike. In the hormone-naive patients, the mean time between implantation and the spike was 22.6 months and 18.7 months for 125I and 103Pd, respectively. In patients receiving neoadjuvant androgen deprivation therapy, the incidence of spikes was comparable between isotopes (125I 28.1% and 103Pd 20.7%). The incidence of spikes was substantially different in patients 125I and/or <65 years of age. Differences in isotope-related spikes are most pronounced in hormone-naive patients

  6. New Approaches to Assessing and Predicting the Hydrologic Impacts of Urban Disturbance Using Isotopes and Transit Time Analysis

    Soulsby, C.; Geris, J.; Birkel, C.; Tetzlaff, D.

    2015-12-01

    Urbanization is an abrupt hydrological disturbance that affects large parts of the world. For ameliorative management, an understanding of how flow partitioning and storage dynamics are affected is crucial, yet this remains limited. This reflects the lack of integrated monitoring and modelling frameworks for characterizing these hydrological response dynamics to incremental urban development. Here we use a coupled flow-isotope model to assess the impacts of urbanisation (~20%) on stream water age distributions in an 8 km2 catchment. A conceptual runoff model was used with flux tracking to estimate the time-varying age of stream water at the outlet and both urban and non-urban sub-catchments over a 3 year period. Combined objective functions of both flow and isotope metric constrained model structures, improved calibration and aided model evaluation. Specifically, we explored (1) the age distribution of stream water draining urban and non-urban areas, (2) the integrated effect of these different land uses at larger catchment scales, and (3) how the modelling can predict the impacts on the stream water age of future urbanization proposals. The results showed that stream water draining the most urbanized tributary was youngest with a mean transit time (MTT) of < 6 months compared with ~18 months in the non-urban tributary. For the catchment outlet, the MTT was around 9 months. Here, the response of urban areas dominated smaller and moderate events, but rural contributions dominated during the wettest periods, giving a bi-modal distribution of water ages. Predictions for planned developments in the area indicated that just a 5% increase in urban area would give dramatic reductions in MTTs that can propagate to the larger catchment scale. This novel approach offers a framework for understanding the cumulative impacts of disturbances on streams. It can also contribute to the design of more sustainable urban water design in terms of targeted restriction of rapid water

  7. Kinetic isotope effect of the {sup 16}O + {sup 36}O{sub 2} and {sup 18}O + {sup 32}O{sub 2} isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study

    Sun, Zhigang, E-mail: zsun@dicp.ac.cn; Yu, Dequan; Xie, Wenbo; Hou, Jiayi [State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China and Center for Advanced Chemical Physics and 2011 Frontier Center for Quantum Science and Technology, University of Science and Technology of China, 96 Jinzhai Road, Hefei 230026 (China); Dawes, Richard [Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409 (United States); Guo, Hua [Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131 (United States)

    2015-05-07

    The O + O{sub 2} isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the {sup 18}O + {sup 32}O{sub 2} and {sup 16}O + {sup 36}O{sub 2} reactions obtained using the DLLJG PES exhibit a clear negative temperature dependence, in sharp contrast with the positive temperature dependence obtained using the earlier modified Siebert-Schinke-Bittererova (mSSB) PES. In addition, the calculated KIE shows an improved agreement with the experiment. These results strongly support the absence of the “reef” structure in the entrance/exit channels of the DLLJG PES, which is present in the mSSB PES. The quantum dynamics results on both PESs attribute the marked KIE to strong near-threshold reactive resonances, presumably stemming from the mass differences and/or zero point energy difference between the diatomic reactant and product. The accurate characterization of the reactivity for these near-thermoneutral reactions immediately above the reaction threshold is important for correct characterization of the thermal reaction rate coefficients.

  8. Calculation of partial widths and isotope effects for reactive resonances by a reaction-path Hamiltonian model: Test against accurate quantal results for a twin-saddle point system

    We calculate the partial widths of three collisional resonances in a collinear system with mass combinations HFH and DFD on a low-barrier model potential energy surface. We compare accurate quantal results to results obtained with a reaction-path Hamiltonian model in which the resonances are interpreted as quasibound states trapped in wells of adiabatic potential curves and their decay probabilities are calculated by semiclassical tunneling calculations and a Feshbach golden-rule formula with the decay mediated by an internal centrifugal interaction proportional to the curvature of the reaction path. The model successfully predicts when vibrationally nonadiabatic decay dominates over the adiabatic mechanism for decomposition of the resonances and it predicts the nonadiabatic partial widths with an average error of 25%

  9. Ab initio prediction of equilibrium boron isotope fractionation between minerals and aqueous fluids at high P and T

    Kowalski, Piotr M; Jahn, Sandro

    2012-01-01

    Over the last decade experimental studies have shown a large B isotope fractionation between materials carrying boron incorporated in trigonally and tetrahedrally coordinated sites, but the mechanisms responsible for producing the observed isotopic signatures are poorly known. In order to understand the boron isotope fractionation processes and to obtain a better interpretation of the experimental data and isotopic signatures observed in natural samples, we use first principles calculations based on density functional theory in conjunction with ab initio molecular dynamics and a new pseudofrequency analysis method to investigate the B isotope fractionation between B-bearing minerals (such as tourmaline and micas) and aqueous fluids containing H_3BO_3 and H_4BO_4- species. We confirm the experimental finding that the isotope fractionation is mainly driven by the coordination of the fractionating boron atoms and have found in addition that the strength of the produced isotopic signature is strongly correlated w...

  10. Predicting outcomes of steady-state 13C isotope tracing experiments using Monte Carlo sampling

    Schellenberger Jan

    2012-01-01

    Full Text Available Abstract Background Carbon-13 (13C analysis is a commonly used method for estimating reaction rates in biochemical networks. The choice of carbon labeling pattern is an important consideration when designing these experiments. We present a novel Monte Carlo algorithm for finding the optimal substrate input label for a particular experimental objective (flux or flux ratio. Unlike previous work, this method does not require assumption of the flux distribution beforehand. Results Using a large E. coli isotopomer model, different commercially available substrate labeling patterns were tested computationally for their ability to determine reaction fluxes. The choice of optimal labeled substrate was found to be dependent upon the desired experimental objective. Many commercially available labels are predicted to be outperformed by complex labeling patterns. Based on Monte Carlo Sampling, the dimensionality of experimental data was found to be considerably less than anticipated, suggesting that effectiveness of 13C experiments for determining reaction fluxes across a large-scale metabolic network is less than previously believed. Conclusions While 13C analysis is a useful tool in systems biology, high redundancy in measurements limits the information that can be obtained from each experiment. It is however possible to compute potential limitations before an experiment is run and predict whether, and to what degree, the rate of each reaction can be resolved.

  11. In vivo prediction of goat kids body composition from the deuterium oxide dilution space determined by isotope-ratio mass spectrometry.

    Lerch, S; Lastel, M L; Grandclaudon, C; Brechet, C; Rychen, G; Feidt, C

    2015-09-01

    Deuterium oxide dilution space (DOS) determination is one of the most accurate methods for in vivo estimation of ruminant body composition. However, the time-consuming vacuum sublimation of blood preceding infrared spectroscopy analysis, which is traditionally used to determine deuterium oxide (DO) concentration, limits its current use. The use of isotope-ratio mass spectrometry (IRMS) to determine the deuterium enrichment and thus quantify DO in plasma could counteract this limitation by reducing the sample preparation for plasma deproteinisation through centrifugal filters. The aim of this study was to validate the DOS technique using IRMS in growing goat kids to establish in vivo prediction equations of body composition. Seventeen weaned male Alpine goat kids (8.6 wk old) received a hay-based diet supplemented with 2 types of concentrates providing medium ( = 9) or high ( = 8) energy levels. Kids were slaughtered at 14.0 ( = 1, medium-energy diet), 17.2 ( = 4, medium-energy diet, and = 4, high-energy diet), or 21.2 wk of age ( = 4, medium-energy diet, and = 4, high-energy diet). Two days before slaughter, DOS was determined after an intravenous injection of 0.2 g DO/kg body mass (BM) and the resulting study of DO dilution kinetics from 4 plasma samples (+5, +7, +29, and +31 h after injection). The deuterium enrichment was analyzed by IRMS. After slaughter, the gut contents were discarded, the empty body (EB) was minced, and EB water, lipid, protein, ash, and energy contents were measured by chemical analyses. Prediction equations for body components measured postmortem were computed from in vivo BM and DOS. The lack of postmortem variation of fat-free EB composition was confirmed (mean of 75.3% [SD 0.6] of water), and the proportion of lipids in the EB tended ( = 0.06) to be greater for the high-energy diet (13.1%) than for the medium-energy diet (11.1%). There was a close negative relationship (residual CV [rCV] = 3.9%, = 0.957) between EB water and lipid

  12. Equilibrium isotopic fractionation in the kaolinite, quartz, water system : Prediction from first-principles density-functional theory

    Meheut, M.; Lazzeri, M.; Balan, Etienne; Mauri, F.

    2007-01-01

    Isotopic fractionation factors for oxygen, hydrogen and silicon have been calculated using first-principles methods for the kaolinite, quartz, water (ice and gas water) system. Good agreement between theory and experiment is obtained for mineral-water oxygen isotope fractionation. This approach gives reliable results on isotopic fractionation factors as a function of temperature, within a relative precision of typically 5%. These calculations provide independent quantitative constraints on th...

  13. NetMHC-3.0: accurate web accessible predictions of human, mouse and monkey MHC class I affinities for peptides of length 8-11

    Lundegaard, Claus; Lamberth, K; Harndahl, M;

    2008-01-01

    NetMHC-3.0 is trained on a large number of quantitative peptide data using both affinity data from the Immune Epitope Database and Analysis Resource (IEDB) and elution data from SYFPEITHI. The method generates high-accuracy predictions of major histocompatibility complex (MHC): peptide binding. The...... predictions are based on artificial neural networks trained on data from 55 MHC alleles (43 Human and 12 non-human), and position-specific scoring matrices (PSSMs) for additional 67 HLA alleles. As only the MHC class I prediction server is available, predictions are possible for peptides of length 8–11 for...... all 122 alleles. artificial neural network predictions are given as actual IC50 values whereas PSSM predictions are given as a log-odds likelihood scores. The output is optionally available as download for easy post-processing. The training method underlying the server is the best available, and has...

  14. Development of an accurate, sensitive, and robust isotope dilution laser ablation ICP-MS method for simultaneous multi-element analysis (chlorine, sulfur, and heavy metals) in coal samples

    A method for the direct multi-element determination of Cl, S, Hg, Pb, Cd, U, Br, Cr, Cu, Fe, and Zn in powdered coal samples has been developed by applying inductively coupled plasma isotope dilution mass spectrometry (ICP-IDMS) with laser-assisted introduction into the plasma. A sector-field ICP-MS with a mass resolution of 4,000 and a high-ablation rate laser ablation system provided significantly better sensitivity, detection limits, and accuracy compared to a conventional laser ablation system coupled with a quadrupole ICP-MS. The sensitivity ranges from about 590 cps for 35Cl+ to more than 6 x 105 cps for 238U+ for 1 μg of trace element per gram of coal sample. Detection limits vary from 450 ng g-1 for chlorine and 18 ng g-1 for sulfur to 9.5 pg g-1 for mercury and 0.3 pg g-1 for uranium. Analyses of minor and trace elements in four certified reference materials (BCR-180 Gas Coal, BCR-331 Steam Coal, SRM 1632c Trace Elements in Coal, SRM 1635 Trace Elements in Coal) yielded good agreement of usually not more than 5% deviation from the certified values and precisions of less than 10% relative standard deviation for most elements. Higher relative standard deviations were found for particular elements such as Hg and Cd caused by inhomogeneities due to associations of these elements within micro-inclusions in coal which was demonstrated for Hg in SRM 1635, SRM 1632c, and another standard reference material (SRM 2682b, Sulfur and Mercury in Coal). The developed LA-ICP-IDMS method with its simple sample pretreatment opens the possibility for accurate, fast, and highly sensitive determinations of environmentally critical contaminants in coal as well as of trace impurities in similar sample materials like graphite powder and activated charcoal on a routine basis. (orig.)

  15. Nuclear-Analytical and Mineralogical Principles and Techniques for Prediction and Investigation of the Native-Pure Rare Isotope Occurrence

    Combining nuclear microanalytical, mineralogical, crystallochemical and geochemical approaches, the authors analyze a possibility of natural occurrence of enriched or even pure and super pure rare isotopes that can be extracted from ores. Methods of and results from the investigations of these isotope anomalies are presented

  16. Is scoring system of computed tomography based metric parameters can accurately predicts shock wave lithotripsy stone-free rates and aid in the development of treatment strategies?

    Yasser ALI Badran

    2016-01-01

    Conclusion: Stone size, stone density (HU, and SSD is simple to calculate and can be reported by radiologists to applying combined score help to augment predictive power of SWL, reduce cost, and improving of treatment strategies.

  17. The predicted production cross sections using HIVAP code for the synthesis of unknown isotopes of element Fm

    Super heavy element (SHE) research has reached a high degree of sophistication and elements up to Z=118 have been produced. However a gap remains in the upper end of the nuclear chart between the isotopes produced in cold- and hot-fusion reactions. It is a challenging task to synthesise the missing isotopes experimentally for which suitable projectile target combinations may not be available. Theoretical energy dependent evaporation residue cross-section (σER) calculations are useful in assisting experimentalists to plan future experiments. As an illustration we present the calculated production cross-sections using the HIVAP code to synthesise presently unknown Fermium isotopes

  18. Development of an accurate, sensitive, and robust isotope dilution laser ablation ICP-MS method for simultaneous multi-element analysis (chlorine, sulfur, and heavy metals) in coal samples

    Boulyga, Sergei F. [University of Natural Resources and Applied Life Sciences, Department of Chemistry, Division of Analytical Chemistry-VIRIS Laboratory, Vienna (Austria); Johannes Gutenberg-University, Institute of Inorganic Chemistry and Analytical Chemistry, Mainz (Germany); Heilmann, Jens; Heumann, Klaus G. [Johannes Gutenberg-University, Institute of Inorganic Chemistry and Analytical Chemistry, Mainz (Germany); Prohaska, Thomas [University of Natural Resources and Applied Life Sciences, Department of Chemistry, Division of Analytical Chemistry-VIRIS Laboratory, Vienna (Austria)

    2007-10-15

    A method for the direct multi-element determination of Cl, S, Hg, Pb, Cd, U, Br, Cr, Cu, Fe, and Zn in powdered coal samples has been developed by applying inductively coupled plasma isotope dilution mass spectrometry (ICP-IDMS) with laser-assisted introduction into the plasma. A sector-field ICP-MS with a mass resolution of 4,000 and a high-ablation rate laser ablation system provided significantly better sensitivity, detection limits, and accuracy compared to a conventional laser ablation system coupled with a quadrupole ICP-MS. The sensitivity ranges from about 590 cps for {sup 35}Cl{sup +} to more than 6 x 10{sup 5} cps for {sup 238}U{sup +} for 1 {mu}g of trace element per gram of coal sample. Detection limits vary from 450 ng g{sup -1} for chlorine and 18 ng g{sup -1} for sulfur to 9.5 pg g{sup -1} for mercury and 0.3 pg g{sup -1} for uranium. Analyses of minor and trace elements in four certified reference materials (BCR-180 Gas Coal, BCR-331 Steam Coal, SRM 1632c Trace Elements in Coal, SRM 1635 Trace Elements in Coal) yielded good agreement of usually not more than 5% deviation from the certified values and precisions of less than 10% relative standard deviation for most elements. Higher relative standard deviations were found for particular elements such as Hg and Cd caused by inhomogeneities due to associations of these elements within micro-inclusions in coal which was demonstrated for Hg in SRM 1635, SRM 1632c, and another standard reference material (SRM 2682b, Sulfur and Mercury in Coal). The developed LA-ICP-IDMS method with its simple sample pretreatment opens the possibility for accurate, fast, and highly sensitive determinations of environmentally critical contaminants in coal as well as of trace impurities in similar sample materials like graphite powder and activated charcoal on a routine basis. (orig.)

  19. c-myc, not her-2/neu, can predict the prognosis of breast cancer patients: how novel, how accurate, and how significant?

    The predictive and prognostic implication of oncogene amplification in breast cancer has received great attention in the past two decades. her-2/neu and c-myc are two oncogenes that are frequently amplified and overexpressed in breast carcinomas. Despite the extensive data on these oncogenes, their prognostic and predictive impact on breast cancer patients remains controversial. Schlotter and colleagues have recently suggested that c-myc, and not her-2/neu, could predict the recurrence and mortality of patients with node-negative breast carcinomas. Regardless of the promising results, caution should be exercised in the interpretation of data from studies assessing gene amplification without in situ analysis. We address the novelty, accuracy and clinical significance of the study by Schlotter and colleagues

  20. The accurate definition of metabolic volumes on 18F-FDG-PET before treatment allows the response to chemoradiotherapy to be predicted in the case of oesophagus cancers

    This study aims at assessing the possibility of prediction of the response of locally advanced oesophagus cancers, even before the beginning of treatment, by using metabolic volume measurements performed on 18F-FDG PET images made before the treatment. Medical files of 50 patients have been analyzed. According to the observed responses, and to metabolic volume and Total Lesion Glycosis (TLG) values, it appears that the images allow the extraction of parameters, such as the TLG, which are criteria for the prediction of the therapeutic response. Short communication

  1. MREdictor: a two-step dynamic interaction model that accounts for mRNA accessibility and Pumilio binding accurately predicts microRNA targets.

    Incarnato, Danny; Neri, Francesco; Diamanti, Daniela; Oliviero, Salvatore

    2013-10-01

    The prediction of pairing between microRNAs (miRNAs) and the miRNA recognition elements (MREs) on mRNAs is expected to be an important tool for understanding gene regulation. Here, we show that mRNAs that contain Pumilio recognition elements (PRE) in the proximity of predicted miRNA-binding sites are more likely to form stable secondary structures within their 3'-UTR, and we demonstrated using a PUM1 and PUM2 double knockdown that Pumilio proteins are general regulators of miRNA accessibility. On the basis of these findings, we developed a computational method for predicting miRNA targets that accounts for the presence of PRE in the proximity of seed-match sequences within poorly accessible structures. Moreover, we implement the miRNA-MRE duplex pairing as a two-step model, which better fits the available structural data. This algorithm, called MREdictor, allows for the identification of miRNA targets in poorly accessible regions and is not restricted to a perfect seed-match; these features are not present in other computational prediction methods. PMID:23863844

  2. Fecal Calprotectin is an Accurate Tool and Correlated to Seo Index in Prediction of Relapse in Iranian Patients With Ulcerative Colitis

    Hosseini, Seyed Vahid; Jafari, Peyman; Taghavi, Seyed Alireza; Safarpour, Ali Reza; Rezaianzadeh, Abbas; Moini, Maryam; Mehrabi, Manoosh

    2015-01-01

    Background: The natural clinical course of Ulcerative Colitis (UC) is characterized by episodes of relapse and remission. Fecal Calprotectin (FC) is a relatively new marker of intestinal inflammation and is an available, non-expensive tool for predicting relapse of quiescent UC. The Seo colitis activity index is a clinical index for assessment of the severity of UC. Objectives: The present study aimed to evaluate the accuracy of FC and the Seo colitis activity index and their correlation in p...

  3. Predicting equilibrium vapour pressure isotope effects by using artificial neural networks or multi-linear regression - A quantitative structure property relationship approach.

    Parinet, Julien; Julien, Maxime; Nun, Pierrick; Robins, Richard J; Remaud, Gerald; Höhener, Patrick

    2015-09-01

    We aim at predicting the effect of structure and isotopic substitutions on the equilibrium vapour pressure isotope effect of various organic compounds (alcohols, acids, alkanes, alkenes and aromatics) at intermediate temperatures. We attempt to explore quantitative structure property relationships by using artificial neural networks (ANN); the multi-layer perceptron (MLP) and compare the performances of it with multi-linear regression (MLR). These approaches are based on the relationship between the molecular structure (organic chain, polar functions, type of functions, type of isotope involved) of the organic compounds, and their equilibrium vapour pressure. A data set of 130 equilibrium vapour pressure isotope effects was used: 112 were used in the training set and the remaining 18 were used for the test/validation dataset. Two sets of descriptors were tested, a set with all the descriptors: number of(12)C, (13)C, (16)O, (18)O, (1)H, (2)H, OH functions, OD functions, CO functions, Connolly Solvent Accessible Surface Area (CSA) and temperature and a reduced set of descriptors. The dependent variable (the output) is the natural logarithm of the ratios of vapour pressures (ln R), expressed as light/heavy as in classical literature. Since the database is rather small, the leave-one-out procedure was used to validate both models. Considering higher determination coefficients and lower error values, it is concluded that the multi-layer perceptron provided better results compared to multi-linear regression. The stepwise regression procedure is a useful tool to reduce the number of descriptors. To our knowledge, a Quantitative Structure Property Relationship (QSPR) approach for isotopic studies is novel. PMID:25559176

  4. PredPPCrys: accurate prediction of sequence cloning, protein production, purification and crystallization propensity from protein sequences using multi-step heterogeneous feature fusion and selection.

    Huilin Wang

    Full Text Available X-ray crystallography is the primary approach to solve the three-dimensional structure of a protein. However, a major bottleneck of this method is the failure of multi-step experimental procedures to yield diffraction-quality crystals, including sequence cloning, protein material production, purification, crystallization and ultimately, structural determination. Accordingly, prediction of the propensity of a protein to successfully undergo these experimental procedures based on the protein sequence may help narrow down laborious experimental efforts and facilitate target selection. A number of bioinformatics methods based on protein sequence information have been developed for this purpose. However, our knowledge on the important determinants of propensity for a protein sequence to produce high diffraction-quality crystals remains largely incomplete. In practice, most of the existing methods display poorer performance when evaluated on larger and updated datasets. To address this problem, we constructed an up-to-date dataset as the benchmark, and subsequently developed a new approach termed 'PredPPCrys' using the support vector machine (SVM. Using a comprehensive set of multifaceted sequence-derived features in combination with a novel multi-step feature selection strategy, we identified and characterized the relative importance and contribution of each feature type to the prediction performance of five individual experimental steps required for successful crystallization. The resulting optimal candidate features were used as inputs to build the first-level SVM predictor (PredPPCrys I. Next, prediction outputs of PredPPCrys I were used as the input to build second-level SVM classifiers (PredPPCrys II, which led to significantly enhanced prediction performance. Benchmarking experiments indicated that our PredPPCrys method outperforms most existing procedures on both up-to-date and previous datasets. In addition, the predicted crystallization

  5. Normal Tissue Complication Probability Estimation by the Lyman-Kutcher-Burman Method Does Not Accurately Predict Spinal Cord Tolerance to Stereotactic Radiosurgery

    Purpose: To determine whether normal tissue complication probability (NTCP) analyses of the human spinal cord by use of the Lyman-Kutcher-Burman (LKB) model, supplemented by linear–quadratic modeling to account for the effect of fractionation, predict the risk of myelopathy from stereotactic radiosurgery (SRS). Methods and Materials: From November 2001 to July 2008, 24 spinal hemangioblastomas in 17 patients were treated with SRS. Of the tumors, 17 received 1 fraction with a median dose of 20 Gy (range, 18–30 Gy) and 7 received 20 to 25 Gy in 2 or 3 sessions, with cord maximum doses of 22.7 Gy (range, 17.8–30.9 Gy) and 22.0 Gy (range, 20.2–26.6 Gy), respectively. By use of conventional values for α/β, volume parameter n, 50% complication probability dose TD50, and inverse slope parameter m, a computationally simplified implementation of the LKB model was used to calculate the biologically equivalent uniform dose and NTCP for each treatment. Exploratory calculations were performed with alternate values of α/β and n. Results: In this study 1 case (4%) of myelopathy occurred. The LKB model using radiobiological parameters from Emami and the logistic model with parameters from Schultheiss overestimated complication rates, predicting 13 complications (54%) and 18 complications (75%), respectively. An increase in the volume parameter (n), to assume greater parallel organization, improved the predictive value of the models. Maximum-likelihood LKB fitting of α/β and n yielded better predictions (0.7 complications), with n = 0.023 and α/β = 17.8 Gy. Conclusions: The spinal cord tolerance to the dosimetry of SRS is higher than predicted by the LKB model using any set of accepted parameters. Only a high α/β value in the LKB model and only a large volume effect in the logistic model with Schultheiss data could explain the low number of complications observed. This finding emphasizes that radiobiological models traditionally used to estimate spinal cord NTCP

  6. Race-specific genetic risk score is more accurate than nonrace-specific genetic risk score for predicting prostate cancer and high-grade diseases

    Na, Rong; Ye, Dingwei; Qi, Jun; Liu, Fang; Lin, Xiaoling; Helfand, Brian T; Brendler, Charles B; Conran, Carly; Gong, Jian; Wu, Yishuo; Gao, Xu; Chen, Yaqing; Zheng, S Lilly; Mo, Zengnan; Ding, Qiang; Sun, Yinghao; Xu, Jianfeng

    2016-01-01

    Genetic risk score (GRS) based on disease risk-associated single nucleotide polymorphisms (SNPs) is an informative tool that can be used to provide inherited information for specific diseases in addition to family history. However, it is still unknown whether only SNPs that are implicated in a specific racial group should be used when calculating GRSs. The objective of this study is to compare the performance of race-specific GRS and nonrace-specific GRS for predicting prostate cancer (PCa) among 1338 patients underwent prostate biopsy in Shanghai, China. A race-specific GRS was calculated with seven PCa risk-associated SNPs implicated in East Asians (GRS7), and a nonrace-specific GRS was calculated based on 76 PCa risk-associated SNPs implicated in at least one racial group (GRS76). The means of GRS7 and GRS76 were 1.19 and 1.85, respectively, in the study population. Higher GRS7 and GRS76 were independent predictors for PCa and high-grade PCa in univariate and multivariate analyses. GRS7 had a better area under the receiver-operating curve (AUC) than GRS76 for discriminating PCa (0.602 vs 0.573) and high-grade PCa (0.603 vs 0.575) but did not reach statistical significance. GRS7 had a better (up to 13% at different cutoffs) positive predictive value (PPV) than GRS76. In conclusion, a race-specific GRS is more robust and has a better performance when predicting PCa in East Asian men than a GRS calculated using SNPs that are not shown to be associated with East Asians. PMID:27140652

  7. A random forest based risk model for reliable and accurate prediction of receipt of transfusion in patients undergoing percutaneous coronary intervention.

    Hitinder S Gurm

    Full Text Available BACKGROUND: Transfusion is a common complication of Percutaneous Coronary Intervention (PCI and is associated with adverse short and long term outcomes. There is no risk model for identifying patients most likely to receive transfusion after PCI. The objective of our study was to develop and validate a tool for predicting receipt of blood transfusion in patients undergoing contemporary PCI. METHODS: Random forest models were developed utilizing 45 pre-procedural clinical and laboratory variables to estimate the receipt of transfusion in patients undergoing PCI. The most influential variables were selected for inclusion in an abbreviated model. Model performance estimating transfusion was evaluated in an independent validation dataset using area under the ROC curve (AUC, with net reclassification improvement (NRI used to compare full and reduced model prediction after grouping in low, intermediate, and high risk categories. The impact of procedural anticoagulation on observed versus predicted transfusion rates were assessed for the different risk categories. RESULTS: Our study cohort was comprised of 103,294 PCI procedures performed at 46 hospitals between July 2009 through December 2012 in Michigan of which 72,328 (70% were randomly selected for training the models, and 30,966 (30% for validation. The models demonstrated excellent calibration and discrimination (AUC: full model  = 0.888 (95% CI 0.877-0.899, reduced model AUC = 0.880 (95% CI, 0.868-0.892, p for difference 0.003, NRI = 2.77%, p = 0.007. Procedural anticoagulation and radial access significantly influenced transfusion rates in the intermediate and high risk patients but no clinically relevant impact was noted in low risk patients, who made up 70% of the total cohort. CONCLUSIONS: The risk of transfusion among patients undergoing PCI can be reliably calculated using a novel easy to use computational tool (https://bmc2.org/calculators/transfusion. This risk prediction

  8. Stable, high-order SBP-SAT finite difference operators to enable accurate simulation of compressible turbulent flows on curvilinear grids, with application to predicting turbulent jet noise

    Byun, Jaeseung; Bodony, Daniel; Pantano, Carlos

    2014-11-01

    Improved order-of-accuracy discretizations often require careful consideration of their numerical stability. We report on new high-order finite difference schemes using Summation-By-Parts (SBP) operators along with the Simultaneous-Approximation-Terms (SAT) boundary condition treatment for first and second-order spatial derivatives with variable coefficients. In particular, we present a highly accurate operator for SBP-SAT-based approximations of second-order derivatives with variable coefficients for Dirichlet and Neumann boundary conditions. These terms are responsible for approximating the physical dissipation of kinetic and thermal energy in a simulation, and contain grid metrics when the grid is curvilinear. Analysis using the Laplace transform method shows that strong stability is ensured with Dirichlet boundary conditions while weaker stability is obtained for Neumann boundary conditions. Furthermore, the benefits of the scheme is shown in the direct numerical simulation (DNS) of a Mach 1.5 compressible turbulent supersonic jet using curvilinear grids and skew-symmetric discretization. Particularly, we show that the improved methods allow minimization of the numerical filter often employed in these simulations and we discuss the qualities of the simulation.

  9. A New Strategy for Accurately Predicting I-V Electrical Characteristics of PV Modules Using a Nonlinear Five-Point Model

    Sakaros Bogning Dongue

    2013-01-01

    Full Text Available This paper presents the modelling of electrical I-V response of illuminated photovoltaic crystalline modules. As an alternative method to the linear five-parameter model, our strategy uses advantages of a nonlinear analytical five-point model to take into account the effects of nonlinear variations of current with respect to solar irradiance and of voltage with respect to cells temperature. We succeeded in this work to predict with great accuracy the I-V characteristics of monocrystalline shell SP75 and polycrystalline GESOLAR GE-P70 photovoltaic modules. The good comparison of our calculated results to experimental data provided by the modules manufacturers makes it possible to appreciate the contribution of taking into account the nonlinear effect of operating conditions data on I-V characteristics of photovoltaic modules.

  10. Is the predicted postoperative FEV1 estimated by planar lung perfusion scintigraphy accurate in patients undergoing pulmonary resection? Comparison of two processing methods

    Estimation of postoperative forced expiratory volume in 1 s (FEV1) with radionuclide lung scintigraphy is frequently used to define functional operability in patients undergoing lung resection. We conducted a study to outline the reliability of planar quantitative lung perfusion scintigraphy (QLPS) with two different processing methods to estimate the postoperative lung function in patients with resectable lung disease. Forty-one patients with a mean age of 57±12 years who underwent either a pneumonectomy (n=14) or a lobectomy (n=27) were included in the study. QLPS with Tc-99m macroaggregated albumin was performed. Both three equal zones were generated for each lung [zone method (ZM)] and more precise regions of interest were drawn according to their anatomical shape in the anterior and posterior projections [lobe mapping method (LMM)] for each patient. The predicted postoperative (ppo) FEV1 values were compared with actual FEV1 values measured on postoperative day 1 (pod1 FEV1) and day 7 (pod7 FEV1). The mean of preoperative FEV 1 and ppoFEV1 values was 2.10±0.57 and 1.57±0.44 L, respectively. The mean of Pod1FEV1 (1.04±0.30 L) was lower than ppoFEV1 (p0.05). PpoFEV1 values predicted by both the zone and LMMs overestimated the actual measured lung volumes in patients undergoing pulmonary resection in the early postoperative period. LMM is not superior to ZM. (author)

  11. Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA.

    Carra, Claudio; Cucinotta, Francis A

    2012-06-01

    The eukaryotic replication protein A (RPA) has several pivotal functions in the cell metabolism, such as chromosomal replication, prevention of hairpin formation, DNA repair and recombination, and signaling after DNA damage. Moreover, RPA seems to have a crucial role in organizing the sequential assembly of DNA processing proteins along single stranded DNA (ssDNA). The strong RPA affinity for ssDNA, K(A) between 10(-9)-10(-10) M, is characterized by a low cooperativity with minor variation for changes on the nucleotide sequence. Recently, new data on RPA interactions was reported, including the binding free energy of the complex RPA70AB with dC(8) and dC(5), which has been estimated to be -10 ± 0.4 kcal mol(-1) and -7 ± 1 kcal mol(-1), respectively. In view of these results we performed a study based on molecular dynamics aimed to reproduce the absolute binding free energy of RPA70AB with the dC(5) and dC(8) oligonucleotides. We used several tools to analyze the binding free energy, rigidity, and time evolution of the complex. The results obtained by MM-PBSA method, with the use of ligand free geometry as a reference for the receptor in the separate trajectory approach, are in excellent agreement with the experimental data, with ±4 kcal mol(-1) error. This result shows that the MM-PB(GB)SA methods can provide accurate quantitative estimates of the binding free energy for interacting complexes when appropriate geometries are used for the receptor, ligand and complex. The decomposition of the MM-GBSA energy for each residue in the receptor allowed us to correlate the change of the affinity of the mutated protein with the ΔG(gas+sol) contribution of the residue considered in the mutation. The agreement with experiment is optimal and a strong change in the binding free energy can be considered as the dominant factor in the loss for the binding affinity resulting from mutation. PMID:22116609

  12. Carbon Isotope Composition of Carbohydrates and Polyols in Leaf and Phloem Sap of Phaseolus vulgaris L. Influences Predictions of Plant Water Use Efficiency.

    Smith, Millicent; Wild, Birgit; Richter, Andreas; Simonin, Kevin; Merchant, Andrew

    2016-08-01

    The use of carbon isotope abundance (δ(13)C) to assess plant carbon acquisition and water use has significant potential for use in crop management and plant improvement programs. Utilizing Phaseolus vulgaris L. as a model system, this study demonstrates the occurrence and sensitivity of carbon isotope fractionation during the onset of abiotic stresses between leaf and phloem carbon pools. In addition to gas exchange data, compound-specific measures of carbon isotope abundance and concentrations of soluble components of phloem sap were compared with major carbohydrate and sugar alcohol pools in leaf tissue. Differences in both δ(13)C and concentration of metabolites were found in leaf and phloem tissues, the magnitude of which responded to changing environmental conditions. These changes have inplications for the modeling of leaf-level gas exchange based upon δ(13)C natural abundance. Estimates of δ(13)C of low molecular weight carbohydrates and polyols increased the precision of predictions of water use efficiency compared with those based on bulk soluble carbon. The use of this technique requires consideration of the dynamics of the δ(13)C pool under investigation. Understanding the dynamics of changes in δ(13)C during movement and incorporation into heterotrophic tissues is vital for the continued development of tools that provide information on plant physiological performance relating to water use. PMID:27335348

  13. Accurate prediction of hard-sphere virial coefficients B6 to B12 from a compressibility-based equation of state

    Hansen-Goos, Hendrik

    2016-04-01

    We derive an analytical equation of state for the hard-sphere fluid that is within 0.01% of computer simulations for the whole range of the stable fluid phase. In contrast, the commonly used Carnahan-Starling equation of state deviates by up to 0.3% from simulations. The derivation uses the functional form of the isothermal compressibility from the Percus-Yevick closure of the Ornstein-Zernike relation as a starting point. Two additional degrees of freedom are introduced, which are constrained by requiring the equation of state to (i) recover the exact fourth virial coefficient B4 and (ii) involve only integer coefficients on the level of the ideal gas, while providing best possible agreement with the numerical result for B5. Virial coefficients B6 to B10 obtained from the equation of state are within 0.5% of numerical computations, and coefficients B11 and B12 are within the error of numerical results. We conjecture that even higher virial coefficients are reliably predicted.

  14. Quantitative Assessment of Protein Structural Models by Comparison of H/D Exchange MS Data with Exchange Behavior Accurately Predicted by DXCOREX

    Liu, Tong; Pantazatos, Dennis; Li, Sheng; Hamuro, Yoshitomo; Hilser, Vincent J.; Woods, Virgil L.

    2012-01-01

    Peptide amide hydrogen/deuterium exchange mass spectrometry (DXMS) data are often used to qualitatively support models for protein structure. We have developed and validated a method (DXCOREX) by which exchange data can be used to quantitatively assess the accuracy of three-dimensional (3-D) models of protein structure. The method utilizes the COREX algorithm to predict a protein's amide hydrogen exchange rates by reference to a hypothesized structure, and these values are used to generate a virtual data set (deuteron incorporation per peptide) that can be quantitatively compared with the deuteration level of the peptide probes measured by hydrogen exchange experimentation. The accuracy of DXCOREX was established in studies performed with 13 proteins for which both high-resolution structures and experimental data were available. The DXCOREX-calculated and experimental data for each protein was highly correlated. We then employed correlation analysis of DXCOREX-calculated versus DXMS experimental data to assess the accuracy of a recently proposed structural model for the catalytic domain of a Ca2+-independent phospholipase A2. The model's calculated exchange behavior was highly correlated with the experimental exchange results available for the protein, supporting the accuracy of the proposed model. This method of analysis will substantially increase the precision with which experimental hydrogen exchange data can help decipher challenging questions regarding protein structure and dynamics.

  15. The M. D. Anderson Symptom Inventory-Head and Neck Module, a Patient-Reported Outcome Instrument, Accurately Predicts the Severity of Radiation-Induced Mucositis

    Purpose: To compare the M. D. Anderson Symptom Inventory-Head and Neck (MDASI-HN) module, a symptom burden instrument, with the Functional Assessment of Cancer Therapy-Head and Neck (FACT-HN) module, a quality-of-life instrument, for the assessment of mucositis in patients with head-and-neck cancer treated with radiotherapy and to identify the most distressing symptoms from the patient's perspective. Methods and Materials: Consecutive patients with head-and-neck cancer (n = 134) completed the MDASI-HN and FACT-HN before radiotherapy (time 1) and after 6 weeks of radiotherapy or chemoradiotherapy (time 2). The mean global and subscale scores for each instrument were compared with the objective mucositis scores determined from the National Cancer Institute Common Terminology Criteria for Adverse Events, version 3.0. Results: The global and subscale scores for each instrument showed highly significant changes from time 1 to time 2 and a significant correlation with the objective mucositis scores at time 2. Only the MDASI scores, however, were significant predictors of objective Common Terminology Criteria for Adverse Events mucositis scores on multivariate regression analysis (standardized regression coefficient, 0.355 for the global score and 0.310 for the head-and-neck cancer-specific score). Most of the moderate and severe symptoms associated with mucositis as identified on the MDASI-HN are not present on the FACT-HN. Conclusion: Both the MDASI-HN and FACT-HN modules can predict the mucositis scores. However, the MDASI-HN, a symptom burden instrument, was more closely associated with the severity of radiation-induced mucositis than the FACT-HN on multivariate regression analysis. This greater association was most likely related to the inclusion of a greater number of face-valid mucositis-related items in the MDASI-HN compared with the FACT-HN

  16. ID-TIMS 准确测定国际关键比对大米粉中痕量镉%Accurate Determination of Trace Amount of Cadmium in Rice for International Key Comparison by Isotope Dilution Thermal Ionization Mass Spectrometry

    王军; 赵墨田; 逯海

    2005-01-01

    The method of isotope dilution thermal ionization mass spectrometry able to trace to SI was developed to accurately measure trace amount of cadmium in the rice powder sample from CCQM-K24 international key comparison organized by CCQM(Comité Consultatif pour la Quantité de Matière, Paris). By comparison with our previous work, there was much improvement in aspects of digestion of the rice powder sample, separation of cadmium from the sample and dry-mass correction. As a result, the blank of this procedure was reduced and the measurement precisions of isotopic ratios of cadmium were increased. In addition, the uncertainty evaluation of the entire process of measurement was profoundly studied. The analytical result of this work (14.53±0.15) nmol/g was in agreement with the certified value.

  17. Implementing the Effects of Changing Landscape by the Recent Bark Beetle Infestation on Snow Accumulation and Ablation to More Accurately Predict Stream Flow in the Upper Little Laramie River, Wyoming watershed.

    Heward, J.; Ohara, N.

    2014-12-01

    In many alpine regions, especially in the western United States, the snow pack is the cause of the peak discharge and most of the annual flow. A distributed snow melt model with a point-scale snow melt theory is used to estimate the timing and intensity of both snow accumulation and ablation. The type and distribution of vegetation across a watershed influences timing and intensity of snow melt processes. Efforts are being made to understand how a changing landscape will ultimately affect stream flow in a mountainous environment. This study includes an analysis of the effects of the recent bark beetle infestation, using leaf area index (LAI) data acquired from MODIS data sets. These changes were incorporated into the snow model to more accurately predict snow melt timing and intensity. It was observed through the primary model implementation that snowmelt was intensified by the LAI reduction. The radiation change and turbulent flux effects were separately quantified by the vegetation parameterization in the snow model. This distributed snow model will be used to more accurately predict stream flow in the Upper Little Laramie River, Wyoming watershed.

  18. Methodologies for an improved prediction of the isotopic content in high burnup samples. Application to Vandellós-II reactor core

    Highlights: ► The isotopic prediction of high burnup samples has been addressed through the use of MONTEBURNS 2.0 and SCALE 6.0. ► It is implemented a power normalization capability in MONTEBURNS 2.0 so the user can specify precise experimental powers. ► MONTEBURNS 2.0 has been modified to handle the complete list of isotopes managed by ORIGEN 2.1. ► An external capability is developed to follow irradiations involving geometrical and positional changes automatically. - Abstract: Fuel cycles are designed with the aim of obtaining the highest amount of energy possible. Since higher burnup values are reached, it is necessary to improve our disposal designs, traditionally based on the conservative assumption that they contain fresh fuel. The criticality calculations involved must consider burnup by making the most of the experimental and computational capabilities developed, respectively, to measure and predict the isotopic content of the spent nuclear fuel. These high burnup scenarios encourage a review of the computational tools to find out possible weaknesses in the nuclear data libraries, in the methodologies applied and their applicability range. Experimental measurements of the spent nuclear fuel provide the perfect framework to benchmark the most well-known and established codes, both in the industry and academic research activity. For the present paper, SCALE 6.0/TRITON and MONTEBURNS 2.0 have been chosen to follow the isotopic content of four samples irradiated in the Spanish Vandellós-II pressurized water reactor up to burnup values ranging from 40 GWd/MTU to 75 GWd/MTU. By comparison with the experimental data reported for these samples, we can probe the applicability of these codes to deal with high burnup problems. We have developed new computational tools within MONTENBURNS 2.0. They make possible to handle an irradiation history that includes geometrical and positional changes of the samples within the reactor core. This paper describes the

  19. Statistical analysis of accurate prediction of local atmospheric optical attenuation with a new model according to weather together with beam wandering compensation system: a season-wise experimental investigation

    Arockia Bazil Raj, A.; Padmavathi, S.

    2016-07-01

    Atmospheric parameters strongly affect the performance of Free Space Optical Communication (FSOC) system when the optical wave is propagating through the inhomogeneous turbulent medium. Developing a model to get an accurate prediction of optical attenuation according to meteorological parameters becomes significant to understand the behaviour of FSOC channel during different seasons. A dedicated free space optical link experimental set-up is developed for the range of 0.5 km at an altitude of 15.25 m. The diurnal profile of received power and corresponding meteorological parameters are continuously measured using the developed optoelectronic assembly and weather station, respectively, and stored in a data logging computer. Measured meteorological parameters (as input factors) and optical attenuation (as response factor) of size [177147 × 4] are used for linear regression analysis and to design the mathematical model that is more suitable to predict the atmospheric optical attenuation at our test field. A model that exhibits the R2 value of 98.76% and average percentage deviation of 1.59% is considered for practical implementation. The prediction accuracy of the proposed model is investigated along with the comparative results obtained from some of the existing models in terms of Root Mean Square Error (RMSE) during different local seasons in one-year period. The average RMSE value of 0.043-dB/km is obtained in the longer range dynamic of meteorological parameters variations.

  20. Unraveling quantum mechanical effects in water using isotopic fractionation

    Markland, Thomas E

    2013-01-01

    When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's climate. Here we show that equilibrium fractionation ratios, an entirely quantum mechanical property, also provide a sensitive probe to assess the magnitude of nuclear quantum fluctuations in water. By comparing the predictions of a series of water models, we show that those describing the OH chemical bond as rigid or harmonic greatly over-predict the magnitude of isotope fractionation. Models that account for anharmonicity in this coordinate are shown to provide much more accurate results due to their ability to give partial cancellation between inter and intra-molecular quantum effects. These results give evidence of the existence of competing quantum effects in water and allow us to identify how this cancellation varies across a wide range of temperatures. In addition, t...

  1. Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2

    Fleming, Donald G.; Arseneau, Donald J.; Sukhorukov, Oleksandr; Brewer, Jess H.; Mielke, Steven L.; Schatz, George C.; Garrett, Bruce C.; Peterson, Kirk A.; Truhlar, Donald G.

    2011-01-28

    The neutral muonic helium atom may be regarded as the heaviest isotope of the hydrogen atom, with a mass of ~4.1 amu (4.1H), because the negative muon screens one proton charge. We report the reaction rate of 4.1H with 1H2 to produce 4.1H1H + 1H at 295 to 500 K. The experimental rate constants are compared with the predictions of accurate quantum mechanical dynamics calculations carried out on an accurate Born-Huang potential energy surface and with previously measured rate constants of 0.11H (where 0.11H is shorthand for muonium). Kinetic isotope effects can be compared for the unprecedentedly large mass ratio of 36. The agreement with accurate quantum dynamics is quantitative at 500 K, and variational transition state theory is used to interpret the extremely low (large inverse) kinetic isotope effects in the 10-4 to 10-2 range.

  2. Prediction

    Woollard, W.J.

    2006-01-01

    In this chapter we will look at the ways in which you can use ICT in the classroom to support hypothesis and prediction and how modern technology is enabling: pattern seeking, extrapolation and interpolation to meet the challenges of the information explosion of the 21st century.

  3. Accurate long-range coefficients for two excited like isotope He atoms: He(2 1P)-He(2 1P), He(2 1P)-He(2 3P), and He(2 3P)-He(2 3P)

    A general formalism is used to express the long-range potential energies in inverse powers of the separation distance between two like atomic or molecular systems with P symmetries. The long-range molecular interaction coefficients are calculated for the molecular symmetries Δ, Π, and Σ, arising from the following interactions: He(2 1P)-He(2 1P), He(2 1P)-He(2 3P), and He(2 3P)-He(2 3P). The electric quadrupole-quadrupole term C5, the van der Waals (dispersion) term C6, and higher-order terms C8 and C10 are calculated ab initio using accurate variational wave functions in Hylleraas coordinates with finite nuclear mass effects. A comparison is made with previously published results where available

  4. Isotopic Biogeochemistry

    Hayes, J. M.

    1985-01-01

    An overview is provided of the biogeochemical research. The funding, productivity, personnel and facilities are reviewed. Some of the technical areas covered are: carbon isotopic records; isotopic studies of banded iron formations; isotope effects in microbial systems; studies of organic compounds in ancient sediments; and development in isotopic geochemistry and analysis.

  5. Prediction

    Sornette, Didier

    2010-01-01

    This chapter first presents a rather personal view of some different aspects of predictability, going in crescendo from simple linear systems to high-dimensional nonlinear systems with stochastic forcing, which exhibit emergent properties such as phase transitions and regime shifts. Then, a detailed correspondence between the phenomenology of earthquakes, financial crashes and epileptic seizures is offered. The presented statistical evidence provides the substance of a general phase diagram for understanding the many facets of the spatio-temporal organization of these systems. A key insight is to organize the evidence and mechanisms in terms of two summarizing measures: (i) amplitude of disorder or heterogeneity in the system and (ii) level of coupling or interaction strength among the system's components. On the basis of the recently identified remarkable correspondence between earthquakes and seizures, we present detailed information on a class of stochastic point processes that has been found to be particu...

  6. Tritium isotopic exchange in air detritiation dryers

    Isotopic exchange between tritiated and non-tritiated water species in a molecular sieve bed has been demonstrated. At high humidities (+6 degrees Celsius dew point) the rate of tritium isotopic exchange in a 2.4 L molecular sieve bed has been demonstrated to be at least 50% of published exchange rates. In an industrial-sized air detritiation dryer, utilizing the pretreatment technique of H2O steam washing to elute the residual tritium, a DF of 12 600 has been demonstrated when operating at an inlet vapor tritium concentration of 14 Ci/kg and at inlet and outlet dew points of 4.8 and -54 degrees Celsius, respectively. In the NPD dryer bed studied, which was not optimally designed for full benefit from isotopic exchange, at least one order of magnitude in additional detritiation is attributed to isotopic exchange in the unsaturated zone. The technique of eluting the residual tritium from an industrial sized bed by H2O washing at high temperature, high humidity and low bed loading has been demonstrated to be a fast and effective way of removing tritium from a molecular sieve bed during regeneration. The isotopic exchange model accurately predicted the exchange between tritiated and non-tritiated water species in a molecular sieve bed where there is no net adsorption or desorption. The model's prediction of the tritium breakthrough trend observed in the NPD tests was poor; however, a forced fit can be achieved if the exchange rates in the MTZ and the unsaturated zone are manipulated. More experiments are needed to determine the relative rates of tritium exchange in the saturated, mass transfer, and unsaturated zones of a dryer bed

  7. Prediction of plant vulnerability to salinity increase in a coastal ecosystem by stable isotopic composition (δ18O) of plant stem water: a model study

    Zhai, Lu; Jiang, Jiang; DeAngelis, Don; Sternberg, Leonel d.S.L

    2016-01-01

    Sea level rise and the subsequent intrusion of saline seawater can result in an increase in soil salinity, and potentially cause coastal salinity-intolerant vegetation (for example, hardwood hammocks or pines) to be replaced by salinity-tolerant vegetation (for example, mangroves or salt marshes). Although the vegetation shifts can be easily monitored by satellite imagery, it is hard to predict a particular area or even a particular tree that is vulnerable to such a shift. To find an appropriate indicator for the potential vegetation shift, we incorporated stable isotope 18O abundance as a tracer in various hydrologic components (for example, vadose zone, water table) in a previously published model describing ecosystem shifts between hammock and mangrove communities in southern Florida. Our simulations showed that (1) there was a linear relationship between salinity and the δ18O value in the water table, whereas this relationship was curvilinear in the vadose zone; (2) hammock trees with higher probability of being replaced by mangroves had higher δ18O values of plant stem water, and this difference could be detected 2 years before the trees reached a tipping point, beyond which future replacement became certain; and (3) individuals that were eventually replaced by mangroves from the hammock tree population with a 50% replacement probability had higher stem water δ18O values 3 years before their replacement became certain compared to those from the same population which were not replaced. Overall, these simulation results suggest that it is promising to track the yearly δ18O values of plant stem water in hammock forests to predict impending salinity stress and mortality.

  8. Accurate Finite Difference Algorithms

    Goodrich, John W.

    1996-01-01

    Two families of finite difference algorithms for computational aeroacoustics are presented and compared. All of the algorithms are single step explicit methods, they have the same order of accuracy in both space and time, with examples up to eleventh order, and they have multidimensional extensions. One of the algorithm families has spectral like high resolution. Propagation with high order and high resolution algorithms can produce accurate results after O(10(exp 6)) periods of propagation with eight grid points per wavelength.

  9. Isotopic geology

    Born from the application to geology of nuclear physics techniques, the isotopic geology has revolutionized the Earth's sciences. Beyond the dating of rocks, the tracer techniques have permitted to reconstruct the Earth's dynamics, to measure the temperatures of the past (giving birth to paleoclimatology) and to understand the history of chemical elements thanks to the analysis of meteorites. Today, all domains of Earth sciences appeal more or less to the methods of isotopic geology. In this book, the author explains the principles, methods and recent advances of this science: 1 - isotopes and radioactivity; 2 - principles of isotope dating; 3 - radio-chronological methods; 4 - cosmogenic isotope chronologies; 5 - uncertainties and radio-chronological results; 6 - geochemistry of radiogenic isotopes; 7 - geochemistry of stable isotopes; 8 - isotopic geology and dynamical analysis of reservoirs. (J.S.)

  10. Isotopic clusters

    Spectra of isotopically mixed clusters (dimers of SF6) are calculated as well as transition frequencies. The result leads to speculations about the suitability of the laser-cluster fragmentation process for isotope separation. (Auth.)

  11. High-precision mass spectrometric hydrogen isotope ratio measurements

    The analytical capabilities of mass spectrometric ion-current measurement systems are described on both a theoretical and a practical basis. From the theoretical standpoint, a signal-to-noise ratio (S/N) model that evaluated the fundamental sources of noise present in ion-current measurement systems was developed. Use of this model accurately predicted the performance (precision) for ion-current ratio measurements made by two isotope ratio mass spectrometers, one designed for carbon isotopic measurements, and the other designed for hydrogen isotopic measurements. Isotope ratio measurements differ from current-ratio measurements in that the observed ion-current ratio must be corrected to reflect the ratio of the ion currents due to the isotopic species of interest, which, for hydrogen isotope ratio mass spectrometry, are HD+ and H2+. Interfaces to these two ion currents are described in detail. To compensate for H3+ three measurement procedures, the two-standard calibration, the one-standard differential measurement with electronic H3+ compensation, and the two-standard differential measurement, are described. The one- and two-standard differential measurements were successfully used for measurement of isotopic abundances. Results of a collaborative investigation to validate the use of 18O in place of D as an isotopic label for total body water measurements are presented. In this research both 18O and D were administered simultaneously to several subjects. The weight of total body water of these subjects as measured by the dilution of D into the body water was in good agreement with the results of the 18O measurements. A brief description of the laboratory computer system is also given

  12. Argon isotope fractionation induced by stepwise heating

    Trieloff, Mario; Falter, Martina; Buikin, Alexei I.; Korochantseva, Ekaterina V.; Jessberger, Elmar K.; Altherr, Rainer

    2005-03-01

    Noble gas isotopes are widely used to elucidate the history of the rocks in which they have been trapped, either from distinct reservoirs or by accumulation following radioactive decay. To extract noble gases from their host rocks, stepwise heating is the most commonly used technique to deconvolve isotopically different components, e.g., atmospheric, in situ radiogenic, or excess radiogenic from mantle or crustal reservoirs. The accurate determination of the isotopic composition of these different components is of crucial importance, e.g., for ages obtained by 40Ar- 39Ar stepheating plateaus. However, diffusion theory-based model calculations predict that the stepwise thermal extraction process from mineral phases induces isotope fractionation and, hence, adulterates the original composition. Such effects are largely unconsidered, as they are small and a compelling experimental observation is lacking. We report the first unequivocal evidence for significant mass fractionation of argon isotopes during thermal extraction, observed on shungite, a carbon-rich Precambrian sedimentary rock. The degree of fractionation, as monitored by 38Ar/ 36Ar and 40Ar/ 36Ar ratios, very well agrees with theoretical predictions assuming an inverse square root dependence of diffusion coefficient and atomic mass, resulting in easier extraction of lighter isotopes. Hence, subatmospheric 40Ar/ 36Ar ratios obtained for argon extracted at low temperatures may not represent paleoatmospheric argon. Shungite argon resembles modern atmospheric composition, but constraints on the timing of trapping appear difficult to obtain, as shungites are multicomponent systems. In 40Ar- 39Ar stepwise heating, the isotope fractionation effect could cause systematic underestimations of plateau ages, between 0.15 and 0.4% depending on age, or considerably higher if samples contain appreciable atmospheric Ar. The magnitude of this effect is similar to the presently achieved uncertainties of this increasingly

  13. Neon Isotope Fractionation in Ice Cores at Close-Off Depth

    Liang, C.; Severinghaus, J. P.

    2015-12-01

    Analyzing trapped air bubbles in glacial ice is a well-established and useful method to reconstruct past atmospheric gas concentrations. However, trapped gas composition can be affected by fractionation during the closure of the air bubbles, complicating the reconstruction. Gases such as dioxygen (O2) and dihydrogen (H2) are known to leak out of the bubbles by permeation through the ice lattice at the close-off depth,where firn turns into ice. This process also can cause isotope fractionation, which obscures the past atmospheric isotope ratios in air bubbles in glacial ice. In order to establish the most accurate measurements of past atmospheric content, we need very detailed understanding of the permeation leakage mechanism in order to establish possible corrections. In this study, we propose the use of neon stable isotopes (neon-22 and neon-20) to place constraints on the mechanism of permeation leakage. Neon isotopes are an ideal system to explore because neon has a constant atmospheric isotope ratio, and thus only is affected by close-off fractionation. Neon permeation occurs via velocity-dependent hopping between sites within the ice lattice, because the neon atom is smaller than the critical size (3.6 Å) of the opening in the lattice. Theory predicts that neon isotope fractionation will occur due to the lower velocity of the heavier isotope, but this has never been experimentally verified and the theory is unable to quantitatively predict the magnitude of the fractionation. We will present the first results of high-precision neon isotope (22Ne/20Ne) measurements made in air pumped from the firm-to-ice transition in the Greenland Ice Sheet, where actively closing air bubbles drive permeation leakage. By measuring this natural neon isotope fractionation, we hope to learn about the mass dependence of the leakage mechanism and develop a more quantitative theory that is generalizable to biogeochemically- and climatically-active gases.

  14. The isotopic distribution conundrum.

    Valkenborg, Dirk; Mertens, Inge; Lemière, Filip; Witters, Erwin; Burzykowski, Tomasz

    2012-01-01

    , Rockwood was able to use the convolution for the calculation of the "aggregated" isotopic distribution. Convolution methods are computationally efficient and economic in their memory usage. We spend a section on the work introduced by Rockwood during the 1990s. Due to recent breakthroughs in mass spectrometric technology and the widespread high-resolution instruments (e.g., FTICR-MS, FTOrbitrap-MS, and TOF-MS) that provide high-resolution, isotope-resolved, accurate mass data, there is an emerging need for algorithms that can calculate isotopic distributions for large biomolecules. The number of recent publications on this topic does witness this trend. The new methods are mostly based on complex mathematical developments such as, for example, cellular automata (Meija and Caruso [2004]. J Am Soc Mass Spectrom, 15(5):654-658), dynamic programming (Snider [2007]. J Am Soc Mass Spectrom, 18:1511-1515), and hierarchical models (Li et al. [2008] J Am Soc Mass Spectrom, 19:1867-1874). We also comment on the ideas to use Punnet squares and Pascal's triangle to introduce the concept of the isotopic distribution for educational and didactic purposes. PMID:21590704

  15. Using stable isotopes of albacore tuna and predictive models to characterize bioregions and examine ecological change in the SW Pacific Ocean

    Pethybridge, Heidi R.; Young, Jock W.; Kuhnert, Petra M.; Farley, Jessica H.

    2015-05-01

    Broad-scale food web inferences of 534 albacore tuna, Thunnus alalunga, in the south-west Pacific Ocean in 2009 and 2010 were made using bulk nitrogen (δ15N) and carbon (δ13C) stable isotopes. Condition was also examined for the same fish using C:N ratios. A Generalized Additive Modeling (GAM) approach was used to analyze spatio-temporal, biological and environmental drivers that impact the distribution of tuna isotopes and to create oceanographic maps. Based on model formulations, five bioregions with distinct isotopic signatures were identified and were related to known biological, nutrient cycling and oceanographic (temperature, primary productivity and eddy) features associated with the East Australian Current. δ15N values showed a large-scale, uniform latitudinal gradient decreasing from the south to north, in a region encompassing oligotrophic waters in the Coral Sea. In contrast, δ13C values were lower in the nutrient rich Tasman Sea waters and offshore East Australia. C:N ratios suggested that albacore occupying southern and offshore waters were in better condition. Ontogenetic trends in all three biochemical parameters were identified and related to differences in size distribution. Regional-specific temporal variations were detected including similar monthly changes for both isotopes and significantly less enriched δ13C (by 1.9‰) than in previous work undertaken in 2006, potentially signifying a substantial shift in the carbon cycle that supports food webs off central east Australia. Our results showed that isotopic measurements in tuna and the GAM framework provide powerful tools to assess ecosystem functioning and change by linking sources of nutrients and organic matter to local food web assembly. Such knowledge is vital to support an ecosystem based approach to fisheries management including biogeochemical whole-of-ecosystem models and monitoring programs at regional and landscape-scales.

  16. Validation of a nanoliquid chromatography-tandem mass spectrometry method for the identification and the accurate quantification by isotopic dilution of glutathionylated and cysteinylated precursors of 3-mercaptohexan-1-ol and 4-mercapto-4-methylpentan-2-one in white grape juices.

    Roland, Aurélie; Vialaret, Jérôme; Moniatte, Marc; Rigou, Peggy; Razungles, Alain; Schneider, Rémi

    2010-03-01

    A rapid nanoLC-MS/MS method was developed and validated for the simultaneous determination of glutathionylated and cysteinylated precursors of 3-mercapto-hexan-1-ol (3MH) and 4-methyl-4-mercaptopentan-2-one in grape juice using stable isotope dilution assay (SIDA). The analytes were extracted from must using a cation exchange resin and purified on C18 cartridges. They were chromatographically separated on a reverse phase column and finally analyzed by tandem mass spectrometry in selected reaction monitoring mode (SRM) using deuterated analogues as standards except for glutathionylated conjugate of 4MMP which was analyzed by external calibration. The method was validated according to the International Conference on Harmonization recommendations by determining linearity, accuracy, precision, recovery, matrix effect, repeatability, intermediate reproducibility, LODs and LOQs. Calibration for each precursor was determined by performing Lack-of-Fit test and the best fitting for 3MH precursors was a quadratic model whereas a linear model was better adapted for 4MMP precursors. All calibration curves showed quite satisfactory correlation coefficients (R(2)>0.995 for SIDA quantification and R(2)>0.985 for external calibration). Quantification by SIDA and external calibration allowed a high level of accuracy since the averaged value ranged from 80 to 108%. Quantification of aroma precursors was accurate and reproducible over five days since intermediate precision (same analyst, same sample and same apparatus), which was evaluated by the calculation of RSD was inferior to 16%. Limits of quantification for G3MH and G4MMP were closed to 0.50 and 0.07 nmol/L and as 4.75 and 1.90 nmol/L for Cys3MH and Cys4MMP respectively. This method was applied to the quantification of precursors into several types of grape juices: Melon B., Sauvignon, Riesling and Gewurztraminer. PMID:20122692

  17. Potential of pore water stable isotope for optimization of soil physical parameters and predicting flow and transport in the unsaturated zone

    Sprenger, M.; Weiler, M.

    2013-12-01

    Determining the soil hydraulic properties is mandatory to physically model the transient water flow in the vadose zone. Inverse model approaches to optimize the parameter set have been well established within the last two decades. While the model simulations are usually fitted to soil moisture or matric potential time series, we expanded the methodology by the use of information about the isotopic compositionof the soils pore water as a sole or additional target for optimization. To demonstrate the possibilities and limits of this approach, we compared the results of inverse model approaches where the fitting targets were i) only soil moisture time series, ii) only pore water isotope concentrations, and iii) a combination of both. The analyses were conducted for three study sites with different soil properties and vegetation. One at a scots pine plantation at Hartheim, Germany with a silty topsoil and a gravelly subsoil, one at a grassland at the Kaiserstuhl, Germany with a Luvisol on loess, and another one at a beech forest within the schistous part of the Attert catchment in Luxembourg, where loamy soils of high stone content prevail. The isotopic composition of the pore water was determined with soil samples of 5 cm depth intervals resulting in δD and δ18O values as a function of depth at certain points in time. Beside these isotope profiles, also soil moisture time series at minimum three depths were available at each site. The simulation of the water flow and transport in the vadose zone was conducted with the physically based one-dimensional water flow model Hydrus 1D, where rainfall amount, its isotopic composition and the evapotranspiration served as input. The root water uptake was calculated according to the Feddes model. The transport of isotopologues was simulated with the advection-dispersion equation, while the Hydrus code was modified to allow for take-up of isotopologues during evaporation. The best parameter set of the inverse solution was found

  18. Feedback about more accurate versus less accurate trials: differential effects on self-confidence and activation.

    Badami, Rokhsareh; VaezMousavi, Mohammad; Wulf, Gabriele; Namazizadeh, Mahdi

    2012-06-01

    One purpose of the present study was to examine whether self-confidence or anxiety would be differentially affected byfeedback from more accurate rather than less accurate trials. The second purpose was to determine whether arousal variations (activation) would predict performance. On day 1, participants performed a golf putting task under one of two conditions: one group received feedback on the most accurate trials, whereas another group received feedback on the least accurate trials. On day 2, participants completed an anxiety questionnaire and performed a retention test. Shin conductance level, as a measure of arousal, was determined. The results indicated that feedback about more accurate trials resulted in more effective learning as well as increased self-confidence. Also, activation was a predictor of performance. PMID:22808705

  19. An evaluation of Uranium isotopes in speleothems as a complementary tool for paleoclimate reconstruction

    Beroza, A.; Cruz, M. F.; Ibarra, D. E.; Maher, K.

    2012-12-01

    As Earth's climate changes, the ability to accurately predict rainfall patterns will allow for more efficient management of water resources. The study of past climatic conditions using chemical and isotopic evidence offers the best test of our understanding of moisture variability and transport and therefore enhances our ability to assess future climate states and the models that predict them. While many paleoclimate studies have focused on oxygen isotopes δ18O, the initial (age corrected) uranium isotopic ratio (234U/238U) 0, another proxy that may yield complementary information, has not been investigated in great detail. U-isotopes are sensitive to groundwater flow rate and thus, in some cases, can be directly related to changes in precipitation. In order to evaluate both the coupling between the O and U isotope systems and the potential for U isotopes to place constraints on past precipitation, we have compiled and analyzed previously published δ18O and (234U/238U) 0 isotopic data from cave formations throughout the western US and Asia. We examined composite speleothem records from six sites, including four records from the western United States (Cave of the Bells, AZ, Fort Stanton, NM, Klamath, OR; Moaning Cave, CA) and two composite records from eastern China (Hulu, Dongge). We identified 47 time intervals that showed visible covariation between δ18O and (234U/238U)0. Of these, almost 75% showed a positive correlation between δ18O and (234U/238U)0. In general the δ18O and (234U/238U)0 records from Asia were positively correlated, while the records from the US showed a mixture of time intervals with both positive and negative correlations. We hypothesize that positive correlations indicate periods when the δ18O signal is dominated by the changes in the amount of precipitation, so that high values in each isotope system reflect wetter periods, while low values reflect drier periods. When δ18O and (234U/238U)0 are anticorrelated, we hypothesize that the

  20. Reactor Fuel Isotopics and Code Validation for Nuclear Applications

    Francis, Matthew W. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Weber, Charles F. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Pigni, Marco T. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Gauld, Ian C. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2015-02-01

    Experimentally measured isotopic concentrations of well characterized spent nuclear fuel (SNF) samples have been collected and analyzed by previous researchers. These sets of experimental data have been used extensively to validate the accuracy of depletion code predictions for given sets of burnups, initial enrichments, and varying power histories for different reactor types. The purpose of this report is to present the diversity of data in a concise manner and summarize the current accuracy of depletion modeling. All calculations performed for this report were done using the Oak Ridge Isotope GENeration (ORIGEN) code, an internationally used irradiation and decay code solver within the SCALE comprehensive modeling and simulation code. The diversity of data given in this report includes key actinides, stable fission products, and radioactive fission products. In general, when using the current ENDF/B-VII.0 nuclear data libraries in SCALE, the major actinides are predicted to within 5% of the measured values. Large improvements were seen for several of the curium isotopes when using improved cross section data found in evaluated nuclear data file ENDF/B-VII.0 as compared to ENDF/B-V-based results. The impact of the flux spectrum on the plutonium isotope concentrations as a function of burnup was also shown. The general accuracy noted for the actinide samples for reactor types with burnups greater than 5,000 MWd/MTU was not observed for the low-burnup Hanford B samples. More work is needed in understanding these large discrepancies. The stable neodymium and samarium isotopes were predicted to within a few percent of the measured values. Large improvements were seen in prediction for a few of the samarium isotopes when using the ENDF/B-VII.0 libraries compared to results obtained with ENDF/B-V libraries. Very accurate predictions were obtained for 133Cs and 153Eu. However, the predicted values for the stable ruthenium and rhodium isotopes varied

  1. Assessing the most accurate formula to predict the risk of lymph node metastases from prostate cancer in contemporary patients treated with radical prostatectomy and extended pelvic lymph node dissection

    Background and purpose: The aim of this study was to perform a head-to-head comparison of the Roach formula vs. two other newly developed prediction tools for lymph node invasion (LNI) in prostate cancer, namely the Nguyen and the Yu formulas. Material and methods: We included 3115 patients treated with radical prostatectomy and extended pelvic lymph node dissection (ePLND), between 2000 and 2010 at a single center. The predictive accuracy of the three formulas was assessed and compared using the area-under-curve (AUC) and calibration methods. Moreover, decision curve analysis compared the net-benefit of the three formulas in a head-to-head fashion. Results: Overall, 10.8% of patients had LNI. The LNI-predicted risk was >15% in 25.5%, 3.4%, and 10.2% of patients according to the Roach, Nguyen and Yu formula, respectively. The AUC was 80.5%, 80.5% and 79%, respectively (all p > 0.05). However, the Roach formula demonstrated more favorable calibration and generated the highest net-benefit relative to the other examined formulas in decision curve analysis. Conclusions: All formulas demonstrated high and comparable discrimination accuracy in predicting LNI, when externally validated on ePLND treated patients. However, the Roach formula showed the most favorable characteristics. Therefore, its use should be preferred over the two other tools

  2. Cross sections for 14-eV e-H2 resonant collisions: Isotope effect in dissociative electron attachment

    The process of dissociative attachment of electrons to molecular hydrogen and its isotopes in the energy range at approximately 14 eV is investigated. The dissociative electron attachment cross sections for all six hydrogen isotopes are calculated over an extended range of electron energies using the local complex potential model with the excited Rydberg 2Σg+ electronic state of H2- acting as the intermediate resonant state. A significant isotope effect in theoretical electron attachment cross sections is observed, in agreement with previous predictions and experimental observations. A two-parameter analytic expression for the cross section is derived from the theory that fits accurately the numerically calculated cross sections for all isotopes. Similarly, an analytic mass-scaling relation is derived from the theory that accurately reproduces the numerically calculated rate coefficients for all isotopes in the 0.1-1000 eV temperature range by using the rate coefficient for the H2 isotope only. The latter is represented by an analytic fit expression with two parameters only.

  3. Leatherback Isotopes

    National Oceanic and Atmospheric Administration, Department of Commerce — SWFSC is currently working on a project identifying global marine isotopes using leatherback turtles (Dermochelys coriacea) as the indicator species. We currently...

  4. Multiple linear regression for isotopic measurements

    Garcia Alonso, J. I.

    2012-04-01

    There are two typical applications of isotopic measurements: the detection of natural variations in isotopic systems and the detection man-made variations using enriched isotopes as indicators. For both type of measurements accurate and precise isotope ratio measurements are required. For the so-called non-traditional stable isotopes, multicollector ICP-MS instruments are usually applied. In many cases, chemical separation procedures are required before accurate isotope measurements can be performed. The off-line separation of Rb and Sr or Nd and Sm is the classical procedure employed to eliminate isobaric interferences before multicollector ICP-MS measurement of Sr and Nd isotope ratios. Also, this procedure allows matrix separation for precise and accurate Sr and Nd isotope ratios to be obtained. In our laboratory we have evaluated the separation of Rb-Sr and Nd-Sm isobars by liquid chromatography and on-line multicollector ICP-MS detection. The combination of this chromatographic procedure with multiple linear regression of the raw chromatographic data resulted in Sr and Nd isotope ratios with precisions and accuracies typical of off-line sample preparation procedures. On the other hand, methods for the labelling of individual organisms (such as a given plant, fish or animal) are required for population studies. We have developed a dual isotope labelling procedure which can be unique for a given individual, can be inherited in living organisms and it is stable. The detection of the isotopic signature is based also on multiple linear regression. The labelling of fish and its detection in otoliths by Laser Ablation ICP-MS will be discussed using trout and salmon as examples. As a conclusion, isotope measurement procedures based on multiple linear regression can be a viable alternative in multicollector ICP-MS measurements.

  5. Isotopic chirality

    Floss, H.G. [Univ. of Washington, Seattle, WA (United States)

    1994-12-01

    This paper deals with compounds that are chiral-at least in part, due to isotope substitution-and their use in tracing the steric course of enzyme reaction in vitro and in vivo. There are other applications of isotopically chiral compounds (for example, in analyzing the steric course of nonenzymatic reactions and in probing the conformation of biomolecules) that are important but they will not be discussed in this context.

  6. High resolution measurements of isotope shifts and hyperfine structure in stable and radioactive lead isotopes

    We present new measurements of isotopic shifts and hyperfine structure in the lead resonance line for a total of 15 isotopes. The experimental accuracy is of order 4 MHz. Using independent measurements of the nuclear parameter lambda for the stable isotopes we have derived lambda for all measured isotopes. The derived lambda values are compared with various theoretical predictions for the lead nuclei. We also give values for the nuclear magnetic dipole and electric quadrupole moments deduced from our measurements. (orig.)

  7. Isotope effect and isotope separation. A chemist's view

    What causes the isotope effects (IE)? This presentation will be centered around the equilibrium isotope effects due to the differences in the nuclear masses. The occurrence of the equilibrium constant, K, of isotope exchange reactions which differ from the values predicted by the classical theory of statistical mechanics, Kcl, is explored. The non-classical K corresponds to the unit-stage separation factor, α, that is different from unity and forms a basis of an isotope separation process involving the chemical exchange reaction. Here, the word 'chemical exchange' includes not only the isotope exchange chemical reactions between two or more chemical species but also the isotope exchanges involving the equilibria between liquid and vapor phases and liquid-gas, liquid solution-gas, liquid-liquid, and solid-liquid phases. In Section I, origins of the isotope effect phenomena will be explored and, in the process, various quantities used in discussions of isotope effect that have often caused confusions will be unambiguously defined. This Section will also correlate equilibrium constant with separation factor. In Section II, various forms of temperature-dependence of IE and separation factor will be discussed. (author)

  8. Determination of fission gas yields from isotope ratios

    Mogensen, Mogens Bjerg

    1983-01-01

    This paper describes a method of calculating the actual fission yield of Kr and Xe in nuclear fuel including the effect of neutron capture reactions and decay. The bases for this calculation are the cumulative yields (ref. 1) of Kr and Xe isotopes (or pairs of isotopes) which are unaffected by...... neutron capture reactions, and measured Kr and Xe isotope ratios. Also the burnup contribution from the different fissile heavy isotopes must be known in order to get accurate fission gas yields....

  9. Nonsurgical giant cell tumour of the tendon sheath or of the diffuse type: Are MRI or 18F-FDG PET/CT able to provide an accurate prediction of long-term outcome?

    To investigate whether MRI (RECIST 1.1, WHO criteria and the volumetric approach) or 18F-FDG PET/CT (PERCIST 1.0) are able to predict long-term outcome in nonsurgical patients with giant cell tumour of the tendon sheath or of the diffuse type (GCT-TS/DT). Fifteen ''nonsurgical'' patients with a histological diagnosis of GCT-TS/DT were divided into two groups: symptomatic patients receiving targeted therapy and asymptomatic untreated patients. All 15 patients were evaluated by MRI of whom 10 were treated, and a subgroup of 7 patients were evaluated by PET/CT of whom 4 were treated. Early evolution was assessed according to MRI and PET/CT scans at baseline and during follow-up. Cohen's kappa coefficient was used to evaluate the degree of agreement between PERCIST 1.0, RECIST 1.1, WHO criteria, volumetric approaches and the reference standard (long-term outcome, delay 505 ± 457 days). The response rate in symptomatic patients with GCT-TS/DT receiving targeted therapy was also assessed in a larger population that included additional patients obtained from a review of the literature. The kappa coefficients for agreement between RECIST/WHO/volumetric criteria and outcome (15 patients) were respectively: 0.35 (p = 0.06), 0.26 (p = 0.17) and 0.26 (p = 0.17). In the PET/CT subgroup (7 patients), PERCIST was in perfect agreement with the late symptomatic evolution (kappa = 1, p 18F-FDG PET/CT with PERCIST is a promising approach to the prediction of the long-term outcome in GCT-TS/DT and may avoid unnecessary treatments, toxicity and costs. On MRI, WHO and volumetric approaches are not more effective than RECIST using the current thresholds. (orig.)

  10. Accurate backgrounds to Higgs production at the LHC

    Kauer, N

    2007-01-01

    Corrections of 10-30% for backgrounds to the H --> WW --> l^+l^-\\sla{p}_T search in vector boson and gluon fusion at the LHC are reviewed to make the case for precise and accurate theoretical background predictions.

  11. Nonsurgical giant cell tumour of the tendon sheath or of the diffuse type: Are MRI or {sup 18}F-FDG PET/CT able to provide an accurate prediction of long-term outcome?

    Dercle, Laurent [IUCT-Oncopole/Institut Claudius Regaud, Department of Nuclear Medicine, Toulouse (France); Institut Gustave Roussy, Department of Radiology, Villejuif (France); Institut Gustave Roussy, Department of Nuclear Medicine, Villejuif (France); Chisin, Roland [Hebrew University Hadassah Medical Center, Department of Medical Biophysics and Nuclear Medicine, Jerusalem (Israel); Ammari, Samy [Institut Gustave Roussy, Department of Radiology, Villejuif (France); Gillebert, Quentin [Hopital tenon, Hopitaux Universitaires Est Parisien, Department of Nuclear Medicine, Paris (France); Ouali, Monia [Institut Claudius Regaud, Department of Biostatistics, Toulouse (France); Jaudet, Cyril; Dierickx, Lawrence; Zerdoud, Slimane; Courbon, Frederic [IUCT-Oncopole/Institut Claudius Regaud, Department of Nuclear Medicine, Toulouse (France); Delord, Jean-Pierre [Institut Claudius Regaud, Department of Clinical Research, Toulouse (France); Schlumberger, Martin [Institut Gustave Roussy, Department of Nuclear Medicine, Villejuif (France)

    2014-11-01

    To investigate whether MRI (RECIST 1.1, WHO criteria and the volumetric approach) or {sup 18}F-FDG PET/CT (PERCIST 1.0) are able to predict long-term outcome in nonsurgical patients with giant cell tumour of the tendon sheath or of the diffuse type (GCT-TS/DT). Fifteen ''nonsurgical'' patients with a histological diagnosis of GCT-TS/DT were divided into two groups: symptomatic patients receiving targeted therapy and asymptomatic untreated patients. All 15 patients were evaluated by MRI of whom 10 were treated, and a subgroup of 7 patients were evaluated by PET/CT of whom 4 were treated. Early evolution was assessed according to MRI and PET/CT scans at baseline and during follow-up. Cohen's kappa coefficient was used to evaluate the degree of agreement between PERCIST 1.0, RECIST 1.1, WHO criteria, volumetric approaches and the reference standard (long-term outcome, delay 505 ± 457 days). The response rate in symptomatic patients with GCT-TS/DT receiving targeted therapy was also assessed in a larger population that included additional patients obtained from a review of the literature. The kappa coefficients for agreement between RECIST/WHO/volumetric criteria and outcome (15 patients) were respectively: 0.35 (p = 0.06), 0.26 (p = 0.17) and 0.26 (p = 0.17). In the PET/CT subgroup (7 patients), PERCIST was in perfect agreement with the late symptomatic evolution (kappa = 1, p < 0.05). In the treated symptomatic group including the additional patients from the literature the response rates to targeted therapies according to late symptomatic assessment, and PERCIST and RECIST criteria were: 65 % (22/34), 77 % (10/13) and 26 % (10/39). {sup 18}F-FDG PET/CT with PERCIST is a promising approach to the prediction of the long-term outcome in GCT-TS/DT and may avoid unnecessary treatments, toxicity and costs. On MRI, WHO and volumetric approaches are not more effective than RECIST using the current thresholds. (orig.)

  12. Oxygen isotopes in nitrite: Analysis, calibration, and equilibration

    Casciotti, K.L.; Böhlke, J.K.; McIlvin, M.R.; Mroczkowski, S.J.; Hannon, J.E.

    2007-01-01

    Nitrite is a central intermediate in the nitrogen cycle and can persist in significant concentrations in ocean waters, sediment pore waters, and terrestrial groundwaters. To fully interpret the effect of microbial processes on nitrate (NO3-), nitrite (NO2-), and nitrous oxide (N2O) cycling in these systems, the nitrite pool must be accessible to isotopic analysis. Furthermore, because nitrite interferes with most methods of nitrate isotopic analysis, accurate isotopic analysis of nitrite is essential for correct measurement of nitrate isotopes in a sample that contains nitrite. In this study, nitrite salts with varying oxygen isotopic compositions were prepared and calibrated and then used to test the denitrifier method for nitrite oxygen isotopic analysis. The oxygen isotopic fractionation during nitrite reduction to N2O by Pseudomonas aureofaciens was lower than for nitrate conversion to N2O, while oxygen isotopic exchange between nitrite and water during the reaction was similar. These results enable the extension of the denitrifier method to oxygen isotopic analysis of nitrite (in the absence of nitrate) and correction of nitrate isotopes for the presence of nitrite in "mixed" samples. We tested storage conditions for seawater and freshwater samples that contain nitrite and provide recommendations for accurate oxygen isotopic analysis of nitrite by any method. Finally, we report preliminary results on the equilibrium isotope effect between nitrite and water, which can play an important role in determining the oxygen isotopic value of nitrite where equilibration with water is significant. ?? 2007 American Chemical Society.

  13. Tissue turnover rates and isotopic trophic discrimination factors in the endothermic teleost, pacific bluefin tuna (Thunnus orientalis.

    Daniel J Madigan

    Full Text Available Stable isotope analysis (SIA of highly migratory marine pelagic animals can improve understanding of their migratory patterns and trophic ecology. However, accurate interpretation of isotopic analyses relies on knowledge of isotope turnover rates and tissue-diet isotope discrimination factors. Laboratory-derived turnover rates and discrimination factors have been difficult to obtain due to the challenges of maintaining these species in captivity. We conducted a study to determine tissue- (white muscle and liver and isotope- (nitrogen and carbon specific turnover rates and trophic discrimination factors (TDFs using archived tissues from captive Pacific bluefin tuna (PBFT, Thunnus orientalis, 1-2914 days after a diet shift in captivity. Half-life values for (15N turnover in white muscle and liver were 167 and 86 days, and for (13C were 255 and 162 days, respectively. TDFs for white muscle and liver were 1.9 and 1.1‰ for δ(15N and 1.8 and 1.2‰ for δ(13C, respectively. Our results demonstrate that turnover of (15N and (13C in bluefin tuna tissues is well described by a single compartment first-order kinetics model. We report variability in turnover rates between tissue types and their isotope dynamics, and hypothesize that metabolic processes play a large role in turnover of nitrogen and carbon in PBFT white muscle and liver tissues. (15N in white muscle tissue showed the most predictable change with diet over time, suggesting that white muscle δ(15N data may provide the most reliable inferences for diet and migration studies using stable isotopes in wild fish. These results allow more accurate interpretation of field data and dramatically improve our ability to use stable isotope data from wild tunas to better understand their migration patterns and trophic ecology.

  14. Physics of the Isotopic Dependence of Galactic Cosmic Ray Fluence Behind Shielding

    Cucinotta, Francis A.; Saganti, Premkumar B.; Hu, Xiao-Dong; Kim, Myung-Hee Y.; Cleghorn, Timothy F.; Wilson, John W.; Tripathi, Ram K.; Zeitlin, Cary J.

    2003-01-01

    For over 25 years, NASA has supported the development of space radiation transport models for shielding applications. The NASA space radiation transport model now predicts dose and dose equivalent in Earth and Mars orbit to an accuracy of plus or minus 20%. However, because larger errors may occur in particle fluence predictions, there is interest in further assessments and improvements in NASA's space radiation transport model. In this paper, we consider the effects of the isotopic composition of the primary galactic cosmic rays (GCR) and the isotopic dependence of nuclear fragmentation cross-sections on the solution to transport models used for shielding studies. Satellite measurements are used to describe the isotopic composition of the GCR. Using NASA's quantum multiple-scattering theory of nuclear fragmentation (QMSFRG) and high-charge and energy (HZETRN) transport code, we study the effect of the isotopic dependence of the primary GCR composition and secondary nuclei on shielding calculations. The QMSFRG is shown to accurately describe the iso-spin dependence of nuclear fragmentation. The principal finding of this study is that large errors (plus or minus 100%) will occur in the mass-fluence spectra when comparing transport models that use a complete isotope grid (approximately 170 ions) to ones that use a reduced isotope grid, for example the 59 ion-grid used in the HZETRN code in the past, however less significant errors (less than 20%) occur in the elemental-fluence spectra. Because a complete isotope grid is readily handled on small computer workstations and is needed for several applications studying GCR propagation and scattering, it is recommended that they be used for future GCR studies.

  15. Carbonate clumped isotope bond reordering and geospeedometry

    Passey, Benjamin H.; Henkes, Gregory A.

    2012-10-01

    short-lived hydrothermal event (Bristow et al., 2011, Nature v. 474, p. 68-71). Most of the uncertainty in these estimates relates to uncertainty in Arrhenius parameters for different calcites. Thus, while the carbonate clumped isotope geospeedometer shows promise for recording cooling rates in settings and lithologies where other geospeedometers may not be applicable, the uncertainty in cooling rate will be large without independent knowledge of the reordering kinetics of each study material. Thus the full potential of the method will only be realized if reordering kinetics can be accurately determined for each study material, or predicted on the basis of mineral composition, texture, or other observable parameters.

  16. Isotope Spectroscopy

    Caffau, E; Bonifacio, P; Ludwig, H -G; Monaco, L; Curto, G Lo; Kamp, I

    2013-01-01

    The measurement of isotopic ratios provides a privileged insight both into nucleosynthesis and into the mechanisms operating in stellar envelopes, such as gravitational settling. In this article, we give a few examples of how isotopic ratios can be determined from high-resolution, high-quality stellar spectra. We consider examples of the lightest elements, H and He, for which the isotopic shifts are very large and easily measurable, and examples of heavier elements for which the determination of isotopic ratios is more difficult. The presence of 6Li in the stellar atmospheres causes a subtle extra depression in the red wing of the 7Li 670.7 nm doublet which can only be detected in spectra of the highest quality. But even with the best spectra, the derived $^6$Li abundance can only be as good as the synthetic spectra used for their interpretation. It is now known that 3D non-LTE modelling of the lithium spectral line profiles is necessary to account properly for the intrinsic line asymmetry, which is produced ...

  17. Hydrogen isotope exchange reactions

    The two most widely used methods for following hydrogen isotope exchange reactions, namely dedeuteriation and detritiation, involve in the first place the synthesis of an appropriately labelled compound. Rates of dedeuteriation are usually followed by measuring changes in the 1H n.m.r. spectrum of the substrate (examples are given); the method not only gives the rate but also the site(s) of exchange. It is limited to rather slow reactions and is not as accurate as some of the other methods. The development of deuterium n.m.r. spectroscopy means that changes in the 2H n.m.r. spectrum can also be used to measure rates of dedeuteriation. The development of liquid scintillation counting greatly eased the problem of how to detect weak β emitters; the attractions of tritium as a tracer were thereby much enhanced. Nowadays the study of rates of detritiation constitutes one of the most versatile and accurate methods of following hydrogen isotope exchange. Examples of the technique are given. (U.K.)

  18. Kinetic isotope studies of the gas-phase reaction (H,D,Mu) + HBr → (H,D,Mu)H + Br

    Reaction rate constants and kinetic isotope effects for the gas-phase reaction A + HBr → AH + Br, where A can be H, D, or Mu, have been studied using variational transition state theory with semiclassical tunneling on two semiempirical potential energy surfaces and a new ab initio surface. The rate constants and kinetic isotope effects are compared to experimental results. This comparison is used to test the potential energy surfaces, to determine which regions of the potential energy surface control the reaction rates and the kinetic isotope effects, and to learn whether or not any of the potential energy surfaces is accurate for a wide enough range of features to predict both the reaction rate constants and the kinetic isotope effects for this chemical system. (orig.)

  19. New isotope 265Bh

    A new isotope 265Bh was produced and identified at the Sector Focus Cyclotron of the Heavy Ion Research Facility in Lanzhou. This experiment was performed via the reaction of an 243Am target with 168 MeV 26Mg ions. Identification was made by observation of correlated α -particle decays between the new isotope 265Bh and its 261Db and 257Lr daughter nuclei using a set of rotating-wheels system. A total of 8 correlated decay events of 265Bh and 4 decay events of 264Bh were observed. 265Bh decays with a 0.94 -0.31+0.70 s half-life by emission of α-particles with an average energy of 9.24 ±0.05 MeV. The half-life and α decay energy of 265Bh from this experiment are in agreement with theoretical predictions. (orig.)

  20. The isotope correlation experiment

    The ESARDA working group on Isotopic Correlation Techniques, ICT and Reprocessing Input Analysis performed an Isotope Correlation Experiment, ICE with the aim to check the feasibility of the new technique. Ten input batches of the reprocessing of the KWO fuel at the WAK plant were analysed by 4 laboratories. All information to compare ICT with the gravimetric and volumetric methods was available. ICT combined with simplified reactor physics calculation was included. The main objectives of the statistical data evaluation were detection of outliers, the estimation of random errors and of systematic errors of the measurements performed by the 4 laboratories. Different methods for outlier detection, analysis of variances, Grubbs' analysis for the constant-bias model and Jaech's non-constant-bias model were applied. Some of the results of the statistical analysis may seem inconsistent which is due to the following reasons. For the statistical evaluations isotope abundance data (weight percent) as well as nuclear concentration data (atoms/initial metal atoms) were subjected to different outlier criteria before being used for further statistical evaluations. None of the four data evaluation groups performed a complete statistical data analysis which would render possible a comparison of the different methods applied since no commonly agreed statistical evaluation procedure existed. The results prove that ICT is as accurate as conventional techniques which have to rely on costly mass spectrometric isotope dilution analysis. The potential of outlier detection by ICT on the basis of the results from a single laboratory is as good as outlier detection by costly interlaboratory comparison. The application of fission product or Cm-244 correlations would be more timely than remeasurements at safeguards laboratories

  1. On accurate computations of bound state properties in three- and four-electron atomic systems

    Frolov, Alexei M

    2016-01-01

    Results of accurate computations of bound states in three- and four-electron atomic systems are discussed. Bound state properties of the four-electron lithium ion Li$^{-}$ in its ground $2^{2}S-$state are determined from the results of accurate, variational computations. We also consider a closely related problem of accurate numerical evaluation of the half-life of the beryllium-7 isotope. This problem is of paramount importance for modern radiochemistry.

  2. Towards accurate emergency response behavior

    Nuclear reactor operator emergency response behavior has persisted as a training problem through lack of information. The industry needs an accurate definition of operator behavior in adverse stress conditions, and training methods which will produce the desired behavior. Newly assembled information from fifty years of research into human behavior in both high and low stress provides a more accurate definition of appropriate operator response, and supports training methods which will produce the needed control room behavior. The research indicates that operator response in emergencies is divided into two modes, conditioned behavior and knowledge based behavior. Methods which assure accurate conditioned behavior, and provide for the recovery of knowledge based behavior, are described in detail

  3. Accurate determination of antenna directivity

    Dich, Mikael

    1997-01-01

    The derivation of a formula for accurate estimation of the total radiated power from a transmitting antenna for which the radiated power density is known in a finite number of points on the far-field sphere is presented. The main application of the formula is determination of directivity from power...

  4. Accurate nuclear radii and binding energies from a chiral interaction

    Ekstrom, A; Wendt, K A; Hagen, G; Papenbrock, T; Carlsson, B D; Forssen, C; Hjorth-Jensen, M; Navratil, P; Nazarewicz, W

    2015-01-01

    The accurate reproduction of nuclear radii and binding energies is a long-standing challenge in nuclear theory. To address this problem two-nucleon and three-nucleon forces from chiral effective field theory are optimized simultaneously to low-energy nucleon-nucleon scattering data, as well as binding energies and radii of few-nucleon systems and selected isotopes of carbon and oxygen. Coupled-cluster calculations based on this interaction, named NNLOsat, yield accurate binding energies and radii of nuclei up to 40Ca, and are consistent with the empirical saturation point of symmetric nuclear matter. In addition, the low-lying collective 3- states in 16O and 40Ca are described accurately, while spectra for selected p- and sd-shell nuclei are in reasonable agreement with experiment.

  5. Isotope ratio precision analysis using the Varian 820-MS

    Full text: Scientific disciplines like food chemistry, geochemistry, paleontology are not only interested in the total concentration of an element but also in the isotope ratio of either two isotopes of the same element or isotopes of different elements. The research is focused on elements like selenium, zirconium, strontium, lead and uranium. The knowledge of the isotope ratio 10B/11B is essential for nuclear power plants. In addition to achieve accurate results, the challenge for ICPQMS is to obtain a required precision below 0.1 %. Different approaches to improve the precision of the isotope ratio analysis with ICPQMS are discussed. (author)

  6. Transuranic isotopic analysis using gamma rays

    Clark, D; Decman, D

    1998-10-15

    Transuranic waste typically emits gamma rays that are characteristic of the isotopic composition of the materials. If the area of the gamma ray photopeaks in a High Purity Ge (HPGe) spectrum can be accurately determined and if the gamma ray/x-ray branching ratios and half-lives for the radionuclides in the sample are known the relative concentration of each isotope in the waste can be determined using tomographic techniques. Methods used to accurately determine these photopeaks usually requires a computer code that does multi-peak analysis and unfolding of a given part of the gamma-ray spectrum. Computer techniques allow an accurate determination of the photopeaks and hence the isotopic composition of the waste material. These computer techniques can be automated for different spectra within a wide range of possible isotopic compositions. To improve photopeak statistics all of the spectra taken in a tomographic survey of the sample are summed and are used in the isotopic analysis. The method, accuracy, and limitations of this type of isotopic analysis system will be discussed. The gamma ray acquisition system is currently being upgraded with multiple HPGe detectors to improve the counting statistics obtainable in a given amount of time. The results of the DOE performance evaluations and the progress of the multiple detector upgrade will be discussed.

  7. Copeptin does not accurately predict disease severity in imported malaria

    M.E. van Wolfswinkel (Marlies); D.A. Hesselink (Dennis); E.J. Hoorn (Ewout); Y.B. de Rijke (Yolanda); R. Koelewijn (Rob); J.J. van Hellemond (Jaap); P.J.J. van Genderen (Perry)

    2012-01-01

    textabstractBackground: Copeptin has recently been identified to be a stable surrogate marker for the unstable hormone arginine vasopressin (AVP). Copeptin has been shown to correlate with disease severity in leptospirosis and bacterial sepsis. Hyponatraemia is common in severe imported malaria and

  8. Accurate prediction of secondary metabolite gene clusters in filamentous fungi

    Andersen, Mikael Rørdam; Nielsen, Jakob Blæsbjerg; Klitgaard, Andreas; Petersen, Lene Maj; Zachariasen, Mia; Hansen, Tilde J; Holberg Blicher, Lene; Gotfredsen, Charlotte Held; Larsen, Thomas Ostenfeld; Nielsen, Kristian Fog; Mortensen, Uffe Hasbro

    2013-01-01

    Biosynthetic pathways of secondary metabolites from fungi are currently subject to an intense effort to elucidate the genetic basis for these compounds due to their large potential within pharmaceutics and synthetic biochemistry. The preferred method is methodical gene deletions to identify...... used A. nidulans for our method development and validation due to the wealth of available biochemical data, but the method can be applied to any fungus with a sequenced and assembled genome, thus supporting further secondary metabolite pathway elucidation in the fungal kingdom....

  9. An Innovative Imputation and Classification Approach for Accurate Disease Prediction

    UshaRani, Yelipe; Sammulal, P.

    2016-01-01

    Imputation of missing attribute values in medical datasets for extracting hidden knowledge from medical datasets is an interesting research topic of interest which is very challenging. One cannot eliminate missing values in medical records. The reason may be because some tests may not been conducted as they are cost effective, values missed when conducting clinical trials, values may not have been recorded to name some of the reasons. Data mining researchers have been proposing various approa...

  10. Standardized EEG interpretation accurately predicts prognosis after cardiac arrest

    Westhall, Erik; Rossetti, Andrea O; van Rootselaar, Anne-Fleur; Wesenberg Kjaer, Troels; Horn, Janneke; Ullén, Susann; Friberg, Hans; Nielsen, Niklas; Rosén, Ingmar; Åneman, Anders; Erlinge, David; Gasche, Yvan; Hassager, Christian; Hovdenes, Jan; Kjaergaard, Jesper; Kuiper, Michael; Pellis, Tommaso; Stammet, Pascal; Wanscher, Michael; Wetterslev, Jørn; Wise, Matt P; Cronberg, Tobias

    2016-01-01

    OBJECTIVE: To identify reliable predictors of outcome in comatose patients after cardiac arrest using a single routine EEG and standardized interpretation according to the terminology proposed by the American Clinical Neurophysiology Society. METHODS: In this cohort study, 4 EEG specialists......, blinded to outcome, evaluated prospectively recorded EEGs in the Target Temperature Management trial (TTM trial) that randomized patients to 33°C vs 36°C. Routine EEG was performed in patients still comatose after rewarming. EEGs were classified into highly malignant (suppression, suppression with...... periodic discharges, burst-suppression), malignant (periodic or rhythmic patterns, pathological or nonreactive background), and benign EEG (absence of malignant features). Poor outcome was defined as best Cerebral Performance Category score 3-5 until 180 days. RESULTS: Eight TTM sites randomized 202...

  11. Isotopic Resonance Hypothesis: Experimental Verification by Escherichia coli Growth Measurements

    Xueshu Xie; Zubarev, Roman A.

    2015-01-01

    Isotopic composition of reactants affects the rates of chemical and biochemical reactions. As a rule, enrichment of heavy stable isotopes leads to progressively slower reactions. But the recent isotopic resonance hypothesis suggests that the dependence of the reaction rate upon the enrichment degree is not monotonous. Instead, at some “resonance” isotopic compositions, the kinetics increases, while at “off-resonance” compositions the same reactions progress slower. To test the predictions of ...

  12. Calculation of the isotope cluster for polypeptides by probability grouping.

    Olson, Matthew T; Yergey, Alfred L

    2009-02-01

    This paper presents a novel theoretical basis for accurately calculating the isotope cluster of polypeptides. In contrast to previous approaches to this problem, which consider exhaustive or near exhaustive combinations of isotopic species, the program, Neutron Cluster, groups probabilities to yield highly accurate information without elucidating any fine structure within a nominal mass unit. This is a fundamental difference from any previously described algorithm for calculating the isotope cluster. As a result of this difference, the accurate isotope clusters for high molecular weight polypeptides can be calculated rapidly without any pruning. When applied to isotope enriched polypeptides, the algorithm introduces "grouping error", which is described, quantified, and avoided by using probability partitioning. PMID:19026561

  13. Tracing water sources of terrestrial animal populations with stable isotopes: laboratory tests with crickets and spiders.

    Kevin E McCluney

    Full Text Available Fluxes of carbon, nitrogen, and water between ecosystem components and organisms have great impacts across levels of biological organization. Although much progress has been made in tracing carbon and nitrogen, difficulty remains in tracing water sources from the ecosystem to animals and among animals (the "water web". Naturally occurring, non-radioactive isotopes of hydrogen and oxygen in water provide a potential method for tracing water sources. However, using this approach for terrestrial animals is complicated by a change in water isotopes within the body due to differences in activity of heavy and light isotopes during cuticular and transpiratory water losses. Here we present a technique to use stable water isotopes to estimate the mean mix of water sources in a population by sampling a group of sympatric animals over time. Strong correlations between H and O isotopes in the body water of animals collected over time provide linear patterns of enrichment that can be used to predict a mean mix of water sources useful in standard mixing models to determine relative source contribution. Multiple temperature and humidity treatment levels do not greatly alter these relationships, thus having little effect on our ability to estimate this population-level mix of water sources. We show evidence for the validity of using multiple samples of animal body water, collected across time, to estimate the isotopic mix of water sources in a population and more accurately trace water sources. The ability to use isotopes to document patterns of animal water use should be a great asset to biologists globally, especially those studying drylands, droughts, streamside areas, irrigated landscapes, and the effects of climate change.

  14. Tracing water sources of terrestrial animal populations with stable isotopes: laboratory tests with crickets and spiders.

    McCluney, Kevin E; Sabo, John L

    2010-01-01

    Fluxes of carbon, nitrogen, and water between ecosystem components and organisms have great impacts across levels of biological organization. Although much progress has been made in tracing carbon and nitrogen, difficulty remains in tracing water sources from the ecosystem to animals and among animals (the "water web"). Naturally occurring, non-radioactive isotopes of hydrogen and oxygen in water provide a potential method for tracing water sources. However, using this approach for terrestrial animals is complicated by a change in water isotopes within the body due to differences in activity of heavy and light isotopes during cuticular and transpiratory water losses. Here we present a technique to use stable water isotopes to estimate the mean mix of water sources in a population by sampling a group of sympatric animals over time. Strong correlations between H and O isotopes in the body water of animals collected over time provide linear patterns of enrichment that can be used to predict a mean mix of water sources useful in standard mixing models to determine relative source contribution. Multiple temperature and humidity treatment levels do not greatly alter these relationships, thus having little effect on our ability to estimate this population-level mix of water sources. We show evidence for the validity of using multiple samples of animal body water, collected across time, to estimate the isotopic mix of water sources in a population and more accurately trace water sources. The ability to use isotopes to document patterns of animal water use should be a great asset to biologists globally, especially those studying drylands, droughts, streamside areas, irrigated landscapes, and the effects of climate change. PMID:21209877

  15. Analysis of the (n,f Reaction in the Plutonium Isotopes

    Talou Patrick

    2012-02-01

    Full Text Available This paper describes the modified Hauser-Feshbach formalism used to compute accurately fission cross sections for low-energy neutrons (from a few keV up to 5.5 MeV in presence of intermediate structure in the second well. Application to the large plutonium isotope family (236 to 244 has been made with in particular reliable predictions of the cross sections of the short-lived nuclides. Special attention is paid to the choice of the model parameters entering in the calculations.

  16. Atlas of isotope hydrology - Africa

    groundwater applications are aquifer recharge and discharge processes, flow and interconnections between aquifers, and the sources, fate and transport of pollutants. In particular, under arid and semi-arid climatic conditions, isotope techniques constitute virtually the only approach for the identification and quantification of groundwater recharge. Pollution of shallow and deep aquifers, by anthropogenic contaminants is one of the central problems in the management of water resources. Environmental isotopes can be used to trace the pathways and predict the spatial distribution and temporal changes in pollution patterns for assessing pollution migration scenarios and in planning for aquifer remediation. This first isotope hydrology atlas focuses on projects in the IAEA's African Member States, where environmental isotopes were used to assess water resources in terms of quantity or quality. It presents location maps of study areas, summary statistics and relevant data plots. Nearly 10 500 isotope records from 79 projects between 1973 and 2007 in 26 African States are included. For each country, a digital elevation map is provided that shows major water bodies, locations of stations in the IAEA/WMO global network of isotopes in precipitation (GNIP) and the project study areas. For each project, a higher resolution map of the study area is provided, together with data tables and plots for median and mean values of δ18O and δ2H, average annual precipitation and air temperature, tritium values, and radiocarbon. The Isotope Hydrology Information System (ISOHIS), maintained by the the IAEA, has been the source of the hydrological and isotope information used in the compilation of this atlas. Data presented here, as well as additional hydrochemical and isotope data obtained in other studies conducted in Africa, are available through the on-line application WISER at http://www.iaea.org/water

  17. Highly accurate measurements of the spontaneous fission half-life of 240,242Pu

    SALVADOR CASTINEIRA PAULA; BRYS TOMASZ; EYKENS ROGER; Hambsch, Franz-Josef; MOENS Andre; Oberstedt, Stephan; SIBBENS Goedele; VANLEEUW DAVID; Vidali, Marzio; Pretel, C.

    2013-01-01

    Fast spectrum neutron-induced fission cross-section data for transuranic isotopes are of special demand from the nuclear data community. In particular highly accurate data are needed for the new generation IV nuclear applications. The aim is to obtain precise neutron-induced fission cross sections for 240Pu and 242Pu. To do so, accurate data on spontaneous fission half-lives must be available. Also, minimizing uncertainties in the detector efficiency is a key point. We studied both isotopes b...

  18. Toward Accurate and Quantitative Comparative Metagenomics.

    Nayfach, Stephen; Pollard, Katherine S

    2016-08-25

    Shotgun metagenomics and computational analysis are used to compare the taxonomic and functional profiles of microbial communities. Leveraging this approach to understand roles of microbes in human biology and other environments requires quantitative data summaries whose values are comparable across samples and studies. Comparability is currently hampered by the use of abundance statistics that do not estimate a meaningful parameter of the microbial community and biases introduced by experimental protocols and data-cleaning approaches. Addressing these challenges, along with improving study design, data access, metadata standardization, and analysis tools, will enable accurate comparative metagenomics. We envision a future in which microbiome studies are replicable and new metagenomes are easily and rapidly integrated with existing data. Only then can the potential of metagenomics for predictive ecological modeling, well-powered association studies, and effective microbiome medicine be fully realized. PMID:27565341

  19. Isotope Ratio Method Nonproliferation Tool for Independent Verification of Research Reactor Operation

    Full text: The U.S. Department of Energy's Office of Nonproliferation and International Security (NA-24) develops technologies to aid in the implementation of international nuclear nonproliferation. The Isotope Ratio Method (IRM) was successfully developed in 2005 - 2007 by Pacific Northwest National Laboratory (PNNL) and the Republic of Georgia's Andronikashvili Institute of Physics as a generic technology to verify the declared operation of water-moderated research reactors, independent of spent fuel inventory. IRM estimates the energy produced over the operating lifetime of a fission reactor by measuring the ratios of the isotopes of trace impurity elements in non-fuel reactor components. Trace impurities are present at the parts-per-billion level or higher, and their isotopes are transmuted by neutron irradiation in a predictable manner. Extremely sensitive mass-spectrometric methods currently available allow accurate and precise measurements of the altered impurity element isotope ratios. Standard reactor modeling methods are then used to relate the isotope ratios to the reactor's cumulative energy production. To establish IRM's accuracy and sensitivity, samples the Republic of Georgia's IRT-M research reactor were acquired and analyzed to produce an estimate of the energy produced over the reactor's operating lifetime. The results are in good agreement with the actual operating history of the reactor, and demonstrate that the IRM is capable of both accurately estimating total reactor energy and detecting relatively small departures from declared reactor operation. The next step is to establish IRM viability at a fully operational research reactor, and demonstrate the functional performance of the IRM sampling tool in the field. Accordingly, an IRM sampling campaign is planned at the Institute of Nuclear Physics WWR-CM research reactor in Tashkent. (author)

  20. Accurate ab initio spin densities

    Boguslawski, Katharina; Legeza, Örs; Reiher, Markus

    2012-01-01

    We present an approach for the calculation of spin density distributions for molecules that require very large active spaces for a qualitatively correct description of their electronic structure. Our approach is based on the density-matrix renormalization group (DMRG) algorithm to calculate the spin density matrix elements as basic quantity for the spatially resolved spin density distribution. The spin density matrix elements are directly determined from the second-quantized elementary operators optimized by the DMRG algorithm. As an analytic convergence criterion for the spin density distribution, we employ our recently developed sampling-reconstruction scheme [J. Chem. Phys. 2011, 134, 224101] to build an accurate complete-active-space configuration-interaction (CASCI) wave function from the optimized matrix product states. The spin density matrix elements can then also be determined as an expectation value employing the reconstructed wave function expansion. Furthermore, the explicit reconstruction of a CA...

  1. Accurate Modeling of Advanced Reflectarrays

    Zhou, Min

    of the incident field, the choice of basis functions, and the technique to calculate the far-field. Based on accurate reference measurements of two offset reflectarrays carried out at the DTU-ESA Spherical NearField Antenna Test Facility, it was concluded that the three latter factors are particularly important...... to the conventional phase-only optimization technique (POT), the geometrical parameters of the array elements are directly optimized to fulfill the far-field requirements, thus maintaining a direct relation between optimization goals and optimization variables. As a result, better designs can be obtained compared...... using the GDOT to demonstrate its capabilities. To verify the accuracy of the GDOT, two offset contoured beam reflectarrays that radiate a high-gain beam on a European coverage have been designed and manufactured, and subsequently measured at the DTU-ESA Spherical Near-Field Antenna Test Facility...

  2. Accurate thickness measurement of graphene

    Shearer, Cameron J.; Slattery, Ashley D.; Stapleton, Andrew J.; Shapter, Joseph G.; Gibson, Christopher T.

    2016-03-01

    Graphene has emerged as a material with a vast variety of applications. The electronic, optical and mechanical properties of graphene are strongly influenced by the number of layers present in a sample. As a result, the dimensional characterization of graphene films is crucial, especially with the continued development of new synthesis methods and applications. A number of techniques exist to determine the thickness of graphene films including optical contrast, Raman scattering and scanning probe microscopy techniques. Atomic force microscopy (AFM), in particular, is used extensively since it provides three-dimensional images that enable the measurement of the lateral dimensions of graphene films as well as the thickness, and by extension the number of layers present. However, in the literature AFM has proven to be inaccurate with a wide range of measured values for single layer graphene thickness reported (between 0.4 and 1.7 nm). This discrepancy has been attributed to tip-surface interactions, image feedback settings and surface chemistry. In this work, we use standard and carbon nanotube modified AFM probes and a relatively new AFM imaging mode known as PeakForce tapping mode to establish a protocol that will allow users to accurately determine the thickness of graphene films. In particular, the error in measuring the first layer is reduced from 0.1-1.3 nm to 0.1-0.3 nm. Furthermore, in the process we establish that the graphene-substrate adsorbate layer and imaging force, in particular the pressure the tip exerts on the surface, are crucial components in the accurate measurement of graphene using AFM. These findings can be applied to other 2D materials.

  3. Accurate Determination of 13 C Isotopic Abundances of Free Intracellular Amino acids with Low Concentration by GC-MS-Selective Ion Monitoring Method%气相色谱-质谱联用选择离子监测方法定量分析低浓度胞内游离氨基酸的13 C同位素丰度

    李敏超; 黄明志; 刘玉伟; 储炬; 庄英萍; 张嗣良

    2014-01-01

    13 C isotopic abundance of intracellular free amino acid with a characteristic of fast- turnover can quickly reflect changes in intracellular metabolic state. But the concentration of intracellular free amino acid is low, the existed 13 C isotope detection method based on GC-MS can not satisfy the requirement with full scan mode. In this study, the selected ion monitoring method was used to detect accuracy higher likelihood of analysis of 13 C isotopic abundance of free intracellular amino acid. First, in the full scan mode we analyzed of the fracture law of different amino acids, found the feature corresponding to each amino acid fragments, and established 16 kinds of free intracellular amino acids characteristic fragment library. Then using this characteristic fragment library, only specific m/z signal was detected in sample analysis, which realized the selected ion monitoring and improved the quality of signal. The results of amino acid standards showed that the signal-to-noise ratio, measurement precision and accuracy were improved by 17, 2. 0 and 3. 8 times compared with the full scan mode. In the analysis of coenzyme Q10 producing strains of samples, this method was successfully used to detect isotopic abundance of 8 kinds of free intracellular amino acids. This method plays an important role in the detection of 13 C isotopic abundance of the intracellular free amino acid in cell metabolism research.%胞内游离氨基酸具有周转快的特点,其13 C同位素丰度能快速反映胞内代谢状态的变化。但胞内游离氨基酸的浓度很低,现有的基于气相色谱-质谱联用全扫描模式的13 C同位素丰度检测方法不能满足要求。本研究考察理论上检测精度更高的选择离子监测方法在胞内游离氨基酸13 C同位素丰度分析中应用的可能性。首先在全扫描模式下分析了不同氨基酸的断裂规律,找出与每种氨基酸对应的特征碎片,建立起包含有16种胞内游离氨基

  4. Stable isotope studies

    Ishida, T.

    1992-01-01

    The research has been in four general areas: (1) correlation of isotope effects with molecular forces and molecular structures, (2) correlation of zero-point energy and its isotope effects with molecular structure and molecular forces, (3) vapor pressure isotope effects, and (4) fractionation of stable isotopes. 73 refs, 38 figs, 29 tabs.

  5. Stable isotope studies

    The research has been in four general areas: (1) correlation of isotope effects with molecular forces and molecular structures, (2) correlation of zero-point energy and its isotope effects with molecular structure and molecular forces, (3) vapor pressure isotope effects, and (4) fractionation of stable isotopes. 73 refs, 38 figs, 29 tabs

  6. Method for separating isotopes

    Jepson, B.E.

    1975-10-21

    Isotopes are separated by contacting a feed solution containing the isotopes with a cyclic polyether wherein a complex of one isotope is formed with the cyclic polyether, the cyclic polyether complex is extracted from the feed solution, and the isotope is thereafter separated from the cyclic polyether.

  7. Developing isotopic functions

    Isotopic functions, or ratios of two isotopic variables, are used to verify Pu and U measurements of spent fuels in reprocessing plants. Systematic methods have been developed for forming and evaluating isotopic functions. This paper describes the method used at Battelle to form and evaluate isotopic functions. The data base at Battelle contains measurements and calculations for the fuel from 35 reactors

  8. The isotopic contamination in electromagnetic isotope separators

    In the early years of isotope separation, and in particular electromagnetic isotope separation, needs for rapid results have conducted to empiric research. This paper describes fundamental research on the electromagnetic isotope separation to a better understanding of isotope separators as well as improving the performances. Focus has been made on the study of the principle of isotope contamination and the remedial action on the separator to improve the isotope separation ratio. In a first part, the author come back to the functioning of an electromagnetic separator and generalities on isotope contamination. Secondly, it describes the two stages separation method with two dispersive apparatus, an electromagnetic separation stage followed by an electrostatic separation stage, both separated by a diaphragm. The specifications of the electrostatic stage are given and its different settings and their consequences on isotope separation are investigated. In a third part, mechanisms and contamination factors in the isotope separation are discussed: natural isotope contamination, contamination by rebounding on the collector, contamination because of a low resolution, contamination by chromatism and diffusion effect, breakdown of condenser voltage. Analysis of experimental results shows the diffusion as the most important contamination factor in electromagnetic isotope separation. As contamination factors are dependent on geometric parameters, sector angle, radius of curvature in the magnetic field and clearance height are discussed in a fourth part. The better understanding of the mechanism of the different contamination factors and the study of influential parameters as pressure and geometric parameters lead to define a global scheme of isotope contamination and determinate optima separator design and experimental parameters. Finally, the global scheme of isotope contamination and hypothesis on optima specifications and experimental parameters has been checked during a

  9. Isotopic Measurement of Uranium by Mass Spectrometry

    The growing application of atomic energy creates a wider need for precise and accurate knowledge of the isotopic composition of uranium. This information is particularly of great importance in the accountability and transfer of enriched uranium for reactor and research applications involving millions of dollars worth of fissionable materials. Reliable isotopic measurements are also necessary to ensure compliance of fuel element compositions with the reactor design specifications and to permit calculation of process and fuel burn-up losses. Mass spectrometry methods, which far surpass the capabilities of other methods, Were developed for very precise isotopic determinations. These methods, ''Single Standard'' and ''Double Standard'', involve the comparison of measurements of an unknown sample to similar measurements on known standards. Use of the ''Double Standard'' method eliminates the effects of instrument bias, thus permitting isotopic determinations with precisions (95% limit of error) of the order of ± 0.02% of the values. Accuracies are limited only by the knowledge of the standard values used, which are referenced to the series of uranium isotopic standards available from the US National Bureau of Standards. The mass spectrometers are also useful for the absolute determination of isotopic composition of uranium, especially in forms other than UF6. Thermal ionization techniques using high-resolution (approximately 12-in. radius) spectrometers permit the absolute isotopic characterization of the minor isotopes (i.e. those less than 10 wt.%) with an accuracy and precision of about 0.5% of the values per analysis. These analyses are particularly useful in calibrating highly enriched and highly depleted uranium for subsequent use as blending materials in an isotopic standards programme. Both relative and absolute isotopic measurement methods are described as well as their application in the accountability and operational analytical programmes. These applications

  10. Separation of uranium isotopes

    This invention provides a method for separating uranium isotopes comprising the steps of selectively irradiating a photochemically-reactive uranyl source material at a wavelength selective to a desired isotope of uranium at an effective temperature for isotope spectral line splitting below about 77 K, further irradiating the source material within the fluorescent lifetime of the selectively irradiated source material to selectively photochemically reduce the selectively excited isotopic species, and chemically separating the reduced isotope species from the remaining uranyl salt compound

  11. Accurately measuring dynamic coefficient of friction in ultraform finishing

    Briggs, Dennis; Echaves, Samantha; Pidgeon, Brendan; Travis, Nathan; Ellis, Jonathan D.

    2013-09-01

    UltraForm Finishing (UFF) is a deterministic sub-aperture computer numerically controlled grinding and polishing platform designed by OptiPro Systems. UFF is used to grind and polish a variety of optics from simple spherical to fully freeform, and numerous materials from glasses to optical ceramics. The UFF system consists of an abrasive belt around a compliant wheel that rotates and contacts the part to remove material. This work aims to accurately measure the dynamic coefficient of friction (μ), how it changes as a function of belt wear, and how this ultimately affects material removal rates. The coefficient of friction has been examined in terms of contact mechanics and Preston's equation to determine accurate material removal rates. By accurately predicting changes in μ, polishing iterations can be more accurately predicted, reducing the total number of iterations required to meet specifications. We have established an experimental apparatus that can accurately measure μ by measuring triaxial forces during translating loading conditions or while manufacturing the removal spots used to calculate material removal rates. Using this system, we will demonstrate μ measurements for UFF belts during different states of their lifecycle and assess the material removal function from spot diagrams as a function of wear. Ultimately, we will use this system for qualifying belt-wheel-material combinations to develop a spot-morphing model to better predict instantaneous material removal functions.

  12. Can clinicians accurately assess esophageal dilation without fluoroscopy?

    Bailey, A D; Goldner, F

    1990-01-01

    This study questioned whether clinicians could determine the success of esophageal dilation accurately without the aid of fluoroscopy. Twenty patients were enrolled with the diagnosis of distal esophageal stenosis, including benign peptic stricture (17), Schatski's ring (2), and squamous cell carcinoma of the esophagus (1). Dilation attempts using only Maloney dilators were monitored fluoroscopically by the principle investigator, the physician and patient being unaware of the findings. Physicians then predicted whether or not their dilations were successful, and they examined various features to determine their usefulness in predicting successful dilation. They were able to predict successful dilation accurately in 97% of the cases studied; however, their predictions of unsuccessful dilation were correct only 60% of the time. Features helpful in predicting passage included easy passage of the dilator (98%) and the patient feeling the dilator in the stomach (95%). Excessive resistance suggesting unsuccessful passage was an unreliable feature and was often due to the dilator curling in the stomach. When Maloney dilators are used to dilate simple distal strictures, if the physician predicts successful passage, he is reliably accurate without the use of fluoroscopy; however, if unsuccessful passage is suspected, fluoroscopy must be used for confirmation. PMID:2210278

  13. A More Accurate Fourier Transform

    Courtney, Elya

    2015-01-01

    Fourier transform methods are used to analyze functions and data sets to provide frequencies, amplitudes, and phases of underlying oscillatory components. Fast Fourier transform (FFT) methods offer speed advantages over evaluation of explicit integrals (EI) that define Fourier transforms. This paper compares frequency, amplitude, and phase accuracy of the two methods for well resolved peaks over a wide array of data sets including cosine series with and without random noise and a variety of physical data sets, including atmospheric $\\mathrm{CO_2}$ concentrations, tides, temperatures, sound waveforms, and atomic spectra. The FFT uses MIT's FFTW3 library. The EI method uses the rectangle method to compute the areas under the curve via complex math. Results support the hypothesis that EI methods are more accurate than FFT methods. Errors range from 5 to 10 times higher when determining peak frequency by FFT, 1.4 to 60 times higher for peak amplitude, and 6 to 10 times higher for phase under a peak. The ability t...

  14. Accurately Detecting Students' Lies regarding Relational Aggression by Correctional Instructions

    Dickhauser, Oliver; Reinhard, Marc-Andre; Marksteiner, Tamara

    2012-01-01

    This study investigates the effect of correctional instructions when detecting lies about relational aggression. Based on models from the field of social psychology, we predict that correctional instruction will lead to a less pronounced lie bias and to more accurate lie detection. Seventy-five teachers received videotapes of students' true denial…

  15. [Atomic Vapor Laser Isotope Separation (AVLIS) program

    This report summarizes work performed for the Atomic Vapor Laser Isotope Separation (AVLIS) program from January through July, 1992. Each of the tasks assigned during this period is described, and results are presented. Section I details work on sensitivity matrices for the UDS relay telescope. These matrices show which combination of mirror motions may be performed in order to effect certain changes in beam parameters. In Section II, an analysis is given of transmission through a clipping aperture on the launch telescope deformable mirror. Observed large transmission losses could not be simulated in the analysis. An EXCEL spreadsheet program designed for in situ analysis of UDS optical systems is described in Section III. This spreadsheet permits analysis of changes in beam first-order characteristics due to changes in any optical system parameter, simple optimization to predict mirror motions needed to effect a combination of changes in beam parameters, and plotting of a variety of first-order data. Optical systems may be assembled directly from OSSD data. A CODE V nonsequential model of the UDS optical system is described in Section IV. This uses OSSD data to build the UDS model; mirror coordinates may thus be verified. Section V summarizes observations of relay telescope performance. Possible procedures which allow more accurate assessment of relay telescope performance are given

  16. Calculation of isotope shifts and relativistic shifts in CI, CII, CIII and CIV

    Berengut, J. C.; Flambaum, V. V.; Kozlov, M. G.

    2005-01-01

    We present an accurate ab initio method of calculating isotope shifts and relativistic shifts in atomic spectra. We test the method on neutral carbon and three carbon ions. The relativistic shift of carbon lines may allow them to be included in analyses of quasar absorption spectra that seek to measure possible variations in the fine structure constant, alpha, over the lifetime of the Universe. Carbon isotope shifts can be used to measure isotope abundances in gas clouds: isotope abundances a...

  17. Prediction of Unsteady Transonic Aerodynamics Project

    National Aeronautics and Space Administration — An accurate prediction of aero-elastic effects depends on an accurate prediction of the unsteady aerodynamic forces. Perhaps the most difficult speed regime is...

  18. Turnover of oxygen and hydrogen isotopes in the body water, CO 2, hair, and enamel of a small mammal

    Podlesak, David W.; Torregrossa, Ann-Marie; Ehleringer, James R.; Dearing, M. Denise; Passey, Benjamin H.; Cerling, Thure E.

    2008-01-01

    Oxygen and hydrogen isotope signatures of animal tissues are strongly correlated with the isotope signature of local precipitation and as a result, isotope signatures of tissues are commonly used to study resource utilization and migration in animals and to reconstruct climate. To better understand the mechanisms behind these correlations, we manipulated the isotope composition of the drinking water and food supplied to captive woodrats to quantify the relationships between drinking water ( δdw), body water ( δbw), and tissue ( δt). Woodrats were fed an isotopically constant food but were supplied with isotopically depleted or enriched water. Some animals were switched between these waters, allowing simultaneous determination of body water turnover, isotope change recorded in teeth and hair, and fractional contributions of atmospheric O 2, drinking water, and food to the oxygen and hydrogen budgets of the animals. The half-life of the body water turnover was 3-6 days. A mass balance model estimated that drinking water, atmospheric O 2, and food were responsible for 56%, 30%, and 15% of the oxygen in the body water, respectively. Drinking water and food were responsible for 71% and 29% of the hydrogen in the body water, respectively. Published generalized models for lab rats and humans accurately estimated δbw, as did an updated version of a specific model for woodrats. The change in drinking water was clearly recorded in hair and tooth enamel, and multiple-pool and tooth enamel forward models closely predicted these changes in hair and enamel, respectively. Oxygen and hydrogen atoms in the drinking water strongly influence the composition of the body water and tissues such as hair and tooth enamel; however, food and atmospheric O 2 also contribute oxygen and/or hydrogen atoms to tissue. Controlled experiments allow researchers to validate models that estimate δt based on δdw and so will increase the reliability of estimates of resource utilization and climate

  19. Laser ablation molecular isotopic spectrometry of carbon isotopes

    Bol' shakov, Alexander A. [Applied Spectra, Inc., Fremont, CA (United States); Jain, Jinesh [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Russo, Richard E. [Applied Spectra, Inc., Fremont, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); McIntyre, Dustin [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Mao, Xianglei [Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

    2015-08-28

    Quantitative determination of carbon isotopes using Laser Ablation Molecular Isotopic Spectrometry (LAMIS) is described. Optical emission of diatomic molecules CN and C2 is used in these measurements. Two quantification approaches are presented:empirical calibration of spectra using a set of reference standards and numerical fitting of a simulated spectrum to the experimental one. Formation mechanisms of C2 and CN in laser ablation plasma are briefly reviewed to provide insights for implementation of LAMIS measurements. A simulated spectrum of the 12C2 Swan system was synthesized using four constituents within 473.5–476.5 nm. Simulation included three branches of 12C2 (1-0), branches R(0-0) and R(1-1), and branch P(9-8) of 12C2. Spectral positions of the tail lines in R(0-0) and R(1-1) were experimentally measured, since they were not accurately known before. The Swan band (1-0) of the isotopologue 13C12C was also simulated. Fitting to the experimental spectrumyielded the ratio 13C/12C = 1.08% in a good agreement with measurements by isotope ratio mass spectrometry. LAMIS promises to be useful in coal, oil and shale exploration, carbon sequestration monitoring, and agronomy studies

  20. Laser ablation molecular isotopic spectrometry of carbon isotopes

    Bol‧shakov, Alexander A.; Mao, Xianglei; Jain, Jinesh; McIntyre, Dustin L.; Russo, Richard E.

    2015-11-01

    Quantitative determination of carbon isotopes using Laser Ablation Molecular Isotopic Spectrometry (LAMIS) is described. Optical emission of diatomic molecules CN and C2 is used in these measurements. Two quantification approaches are presented: empirical calibration of spectra using a set of reference standards and numerical fitting of a simulated spectrum to the experimental one. Formation mechanisms of C2 and CN in laser ablation plasma are briefly reviewed to provide insights for implementation of LAMIS measurements. A simulated spectrum of the 12C2 Swan system was synthesized using four constituents within 473.5-476.5 nm. Simulation included three branches of 12C2 (1-0), branches R(0-0) and R(1-1), and branch P(9-8) of 12C2. Spectral positions of the tail lines in R(0-0) and R(1-1) were experimentally measured, since they were not accurately known before. The Swan band (1-0) of the isotopologue 13C12C was also simulated. Fitting to the experimental spectrum yielded the ratio 13C/12C = 1.08% in a good agreement with measurements by isotope ratio mass spectrometry. LAMIS promises to be useful in coal, oil and shale exploration, carbon sequestration monitoring, and agronomy studies.

  1. 38 CFR 4.46 - Accurate measurement.

    2010-07-01

    ... 38 Pensions, Bonuses, and Veterans' Relief 1 2010-07-01 2010-07-01 false Accurate measurement. 4... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate measurement of the length of stumps, excursion of joints, dimensions and location of scars with respect...

  2. Isotopic Resonance Hypothesis: Experimental Verification by Escherichia coli Growth Measurements

    Xie, Xueshu

    2014-01-01

    Isotopic composition of reactants affects the rates of chemical and biochemical reactions. As a rule, enrichment of heavy stable isotopes leads to slower reactions. But the recent isotopic resonance hypothesis suggests that the dependence of the reaction rate upon the enrichment degree is not monotonous; instead, at some resonance isotopic compositions, the kinetics increases, while at off resonance compositions the same reactions progress slower. To test the predictions of this hypothesis for the elements C, H, N and O, we designed a precise (standard error plus or minus 0.05%) experiment to measure the bacterial growth parameters in minimal media with varying isotopic compositions. A number of predicted resonance conditions were tested, which kinetic enhancements as strong as plus 3% discovered at these conditions. The combined evidence extremely strongly supports the existence of isotopic resonances. This phenomenon has numerous implications for the origin of life and astrobiology, and possible application...

  3. Isotopic geology; Geologie isotopique

    Allegre, C. [Paris-7 Univ. Denis Diderot, 75 (France); Institut de physique du globe de Paris, 75 - Paris (France)

    2005-07-01

    Born from the application to geology of nuclear physics techniques, the isotopic geology has revolutionized the Earth's sciences. Beyond the dating of rocks, the tracer techniques have permitted to reconstruct the Earth's dynamics, to measure the temperatures of the past (giving birth to paleoclimatology) and to understand the history of chemical elements thanks to the analysis of meteorites. Today, all domains of Earth sciences appeal more or less to the methods of isotopic geology. In this book, the author explains the principles, methods and recent advances of this science: 1 - isotopes and radioactivity; 2 - principles of isotope dating; 3 - radio-chronological methods; 4 - cosmogenic isotope chronologies; 5 - uncertainties and radio-chronological results; 6 - geochemistry of radiogenic isotopes; 7 - geochemistry of stable isotopes; 8 - isotopic geology and dynamical analysis of reservoirs. (J.S.)

  4. Strategies for Application of Isotopic Uncertainties in Burnup Credit

    Gauld, I.C.

    2002-12-23

    Uncertainties in the predicted isotopic concentrations in spent nuclear fuel represent one of the largest sources of overall uncertainty in criticality calculations that use burnup credit. The methods used to propagate the uncertainties in the calculated nuclide concentrations to the uncertainty in the predicted neutron multiplication factor (k{sub eff}) of the system can have a significant effect on the uncertainty in the safety margin in criticality calculations and ultimately affect the potential capacity of spent fuel transport and storage casks employing burnup credit. Methods that can provide a more accurate and realistic estimate of the uncertainty may enable increased spent fuel cask capacity and fewer casks needing to be transported, thereby reducing regulatory burden on licensee while maintaining safety for transporting spent fuel. This report surveys several different best-estimate strategies for considering the effects of nuclide uncertainties in burnup-credit analyses. The potential benefits of these strategies are illustrated for a prototypical burnup-credit cask design. The subcritical margin estimated using best-estimate methods is discussed in comparison to the margin estimated using conventional bounding methods of uncertainty propagation. To quantify the comparison, each of the strategies for estimating uncertainty has been performed using a common database of spent fuel isotopic assay measurements for pressurized-light-water reactor fuels and predicted nuclide concentrations obtained using the current version of the SCALE code system. The experimental database applied in this study has been significantly expanded to include new high-enrichment and high-burnup spent fuel assay data recently published for a wide range of important burnup-credit actinides and fission products. Expanded rare earth fission-product measurements performed at the Khlopin Radium Institute in Russia that contain the only known publicly-available measurement for {sup 103

  5. Scattering lengths of calcium and barium isotopes

    Dammalapati, U.; Willmann, L.; Knoop, S.

    2011-01-01

    We have calculated the s-wave scattering length of all the even isotopes of calcium (Ca) and barium (Ba), in order to investigate the prospect of Bose-Einstein condensation (BEC). For Ca we have used an accurate molecular potential based on detailed spectroscopic data. Our calculations show that Ca does not provide other isotopes alternative to the recently Bose condensed 40Ca that suffers strong losses because of a very large scattering length. For Ba we show by using a model potential that ...

  6. Optical isotope shifts for unstable samarium isotopes

    Using a tunable dye laser beam intersecting a thermal atomic beam, optical isotope shifts and hyperfine splittings have been measured for the four unstable samarium isotopes between 144Sm and 154Sm, covering the well known transition region from spherical to deformed shapes. (orig.)

  7. Validation of ORIGEN-S decay heat predictions for LOCA analysis

    Recent developments in the nuclear data libraries used by the ORIGEN-S isotope generation and depletion code have enabled the extension of the code to accurately predict the delayed energy release rates from nuclear decay (decay heat) at very short cooling times of interest to reactor accident analysis. Historically this time domain has required integral methods, such as the ANS-5.1 decay heat standard, because isotopic summation codes could not be reliably applied due to incomplete nuclear data. This paper describes work to validate ORIGEN-S against experimental measurements for decay times that extend down to about 1 second after fission. Benchmarks using measured gamma ray spectra following fission are also included because these results are important to predicting spatial energy deposition from delayed gamma energy release. (authors)

  8. Accurate adiabatic correction in the hydrogen molecule

    Pachucki, Krzysztof, E-mail: krp@fuw.edu.pl [Faculty of Physics, University of Warsaw, Pasteura 5, 02-093 Warsaw (Poland); Komasa, Jacek, E-mail: komasa@man.poznan.pl [Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89b, 61-614 Poznań (Poland)

    2014-12-14

    A new formalism for the accurate treatment of adiabatic effects in the hydrogen molecule is presented, in which the electronic wave function is expanded in the James-Coolidge basis functions. Systematic increase in the size of the basis set permits estimation of the accuracy. Numerical results for the adiabatic correction to the Born-Oppenheimer interaction energy reveal a relative precision of 10{sup −12} at an arbitrary internuclear distance. Such calculations have been performed for 88 internuclear distances in the range of 0 < R ⩽ 12 bohrs to construct the adiabatic correction potential and to solve the nuclear Schrödinger equation. Finally, the adiabatic correction to the dissociation energies of all rovibrational levels in H{sub 2}, HD, HT, D{sub 2}, DT, and T{sub 2} has been determined. For the ground state of H{sub 2} the estimated precision is 3 × 10{sup −7} cm{sup −1}, which is almost three orders of magnitude higher than that of the best previous result. The achieved accuracy removes the adiabatic contribution from the overall error budget of the present day theoretical predictions for the rovibrational levels.

  9. Calculation of partial isotope incorporation into peptides measured by mass spectrometry

    Harms Hauke

    2010-06-01

    Full Text Available Abstract Background Stable isotope probing (SIP technique was developed to link function, structure and activity of microbial cultures metabolizing carbon and nitrogen containing substrates to synthesize their biomass. Currently, available methods are restricted solely to the estimation of fully saturated heavy stable isotope incorporation and convenient methods with sufficient accuracy are still missing. However in order to track carbon fluxes in microbial communities new methods are required that allow the calculation of partial incorporation into biomolecules. Results In this study, we use the characteristics of the so-called 'half decimal place rule' (HDPR in order to accurately calculate the partial13C incorporation in peptides from enzymatic digested proteins. Due to the clade-crossing universality of proteins within bacteria, any available high-resolution mass spectrometry generated dataset consisting of tryptically-digested peptides can be used as reference. We used a freely available peptide mass dataset from Mycobacterium tuberculosis consisting of 315,579 entries. From this the error of estimated versus known heavy stable isotope incorporation from an increasing number of randomly drawn peptide sub-samples (100 times each; no repetition was calculated. To acquire an estimated incorporation error of less than 5 atom %, about 100 peptide masses were needed. Finally, for testing the general applicability of our method, peptide masses of tryptically digested proteins from Pseudomonas putida ML2 grown on labeled substrate of various known concentrations were used and13C isotopic incorporation was successfully predicted. An easy-to-use script 1 was further developed to guide users through the calculation procedure for their own data series. Conclusion Our method is valuable for estimating13C incorporation into peptides/proteins accurately and with high sensitivity. Generally, our method holds promise for wider applications in qualitative

  10. Statistical clumped isotope signatures.

    Röckmann, T; Popa, M E; Krol, M C; Hofmann, M E G

    2016-01-01

    High precision measurements of molecules containing more than one heavy isotope may provide novel constraints on element cycles in nature. These so-called clumped isotope signatures are reported relative to the random (stochastic) distribution of heavy isotopes over all available isotopocules of a molecule, which is the conventional reference. When multiple indistinguishable atoms of the same element are present in a molecule, this reference is calculated from the bulk (≈average) isotopic composition of the involved atoms. We show here that this referencing convention leads to apparent negative clumped isotope anomalies (anti-clumping) when the indistinguishable atoms originate from isotopically different populations. Such statistical clumped isotope anomalies must occur in any system where two or more indistinguishable atoms of the same element, but with different isotopic composition, combine in a molecule. The size of the anti-clumping signal is closely related to the difference of the initial isotope ratios of the indistinguishable atoms that have combined. Therefore, a measured statistical clumped isotope anomaly, relative to an expected (e.g. thermodynamical) clumped isotope composition, may allow assessment of the heterogeneity of the isotopic pools of atoms that are the substrate for formation of molecules. PMID:27535168

  11. Isotopic dependence of GCR fluence behind shielding

    In this paper we consider the effects of the isotopic composition of the primary galactic cosmic rays (GCR), nuclear fragmentation cross sections, and isotopic-grid on the solution to transport models used for shielding studies. Satellite measurements are used to describe the isotopic composition of the GCR. For the nuclear interaction data-base and transport solution, we use the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) and high-charge and energy (HZETRN) transport code, respectively. The QMSFRG model is shown to accurately describe existing fragmentation data including proper description of the odd-even effects as function of the iso-spin dependence on the projectile nucleus. The principle finding of this study is that large errors (±100%) will occur in the mass-fluence spectra when comparing transport models that use a complete isotopic-grid (∼170 ions) to ones that use a reduced isotopic-grid, for example the 59 ion-grid used in the HZETRN code in the past; however, less significant errors (<+/-20%) occur in the elemental-fluence spectra. Because a complete isotopic-grid is readily handled on small computer workstations and is needed for several applications studying GCR propagation and scattering, it is recommended that they be used for future GCR studies

  12. Isotopic dependence of GCR fluence behind shielding

    Cucinotta, Francis A. [NASA, Lyndon B. Johnson Space Center, Houston, TX 77058 (United States)]. E-mail: Francis.A.Cucinotta@nasa.gov; Wilson, John W. [NASA, Langley Research Center, Hampton, VA 23664 (United States); Saganti, Premkumar [Prairie View A and M, Prairie View, TX 94720 (United States); Hu, Xiaodong [NASA, Lyndon B. Johnson Space Center, Houston, TX 77058 (United States); Kim, Myung-Hee Y. [NASA, Lyndon B. Johnson Space Center, Houston, TX 77058 (United States); Cleghorn, Timothy [NASA, Lyndon B. Johnson Space Center, Houston, TX 77058 (United States); Zeitlin, Cary [Lawrence Berkeley National Laboratory Berkeley, CA 94720 (United States); Tripathi, Ram K. [NASA, Langley Research Center, Hampton, VA 23664 (United States)

    2006-10-15

    In this paper we consider the effects of the isotopic composition of the primary galactic cosmic rays (GCR), nuclear fragmentation cross sections, and isotopic-grid on the solution to transport models used for shielding studies. Satellite measurements are used to describe the isotopic composition of the GCR. For the nuclear interaction data-base and transport solution, we use the quantum multiple scattering theory of nuclear fragmentation (QMSFRG) and high-charge and energy (HZETRN) transport code, respectively. The QMSFRG model is shown to accurately describe existing fragmentation data including proper description of the odd-even effects as function of the iso-spin dependence on the projectile nucleus. The principle finding of this study is that large errors ({+-}100%) will occur in the mass-fluence spectra when comparing transport models that use a complete isotopic-grid ({approx}170 ions) to ones that use a reduced isotopic-grid, for example the 59 ion-grid used in the HZETRN code in the past; however, less significant errors (<+/-20%) occur in the elemental-fluence spectra. Because a complete isotopic-grid is readily handled on small computer workstations and is needed for several applications studying GCR propagation and scattering, it is recommended that they be used for future GCR studies.

  13. Isotopic Dependence of GCR Fluence behind Shielding

    Cucinotta, Francis A.; Wilson, John W.; Saganti, Premkumar; Kim, Myung-Hee Y.; Cleghorn, Timothy; Zeitlin, Cary; Tripathi, Ram K.

    2006-01-01

    In this paper we consider the effects of the isotopic composition of the primary galactic cosmic rays (GCR), nuclear fragmentation cross-sections, and isotopic-grid on the solution to transport models used for shielding studies. Satellite measurements are used to describe the isotopic composition of the GCR. For the nuclear interaction data-base and transport solution, we use the quantum multiple-scattering theory of nuclear fragmentation (QMSFRG) and high-charge and energy (HZETRN) transport code, respectively. The QMSFRG model is shown to accurately describe existing fragmentation data including proper description of the odd-even effects as function of the iso-spin dependence on the projectile nucleus. The principle finding of this study is that large errors (+/-100%) will occur in the mass-fluence spectra when comparing transport models that use a complete isotopic-grid (approx.170 ions) to ones that use a reduced isotopic-grid, for example the 59 ion-grid used in the HZETRN code in the past, however less significant errors (<+/-20%) occur in the elemental-fluence spectra. Because a complete isotopic-grid is readily handled on small computer workstations and is needed for several applications studying GCR propagation and scattering, it is recommended that they be used for future GCR studies.

  14. Comparison of gas chromatography/isotope ratio mass spectrometry and liquid chromatography/isotope ratio mass spectrometry for carbon stable-isotope analysis of carbohydrates

    Moerdijk-Poortvliet, T.C.W.; Schierbeek, H.; Houtekamer, M; Engeland, T.; D. Derrien; Stal, L.J.; Boschker, H.T.S.

    2015-01-01

    We compared gas chromatography/isotope ratio mass spectrometry (GC/IRMS) and liquid chromatography/isotope ratio mass spectrometry (LC/IRMS) for the measurement of d13C values in carbohydrates. Contrary to GC/IRMS, no derivatisation is needed for LC/IRMS analysis of carbohydrates. Hence, although LC/IRMS is expected to be more accurate and precise, no direct comparison has been reported

  15. Modeling the influence of a reduced equator-to-pole sea surface temperature gradient on the distribution of water isotopes in the Early/Middle Eocene

    Speelman, Eveline N.; Sewall, Jacob O.; Noone, David; Huber, Matthew; der Heydt, Anna von; Damsté, Jaap Sinninghe; Reichart, Gert-Jan

    2010-09-01

    Proxy-based climate reconstructions suggest the existence of a strongly reduced equator-to-pole temperature gradient during the Azolla interval in the Early/Middle Eocene, compared to modern. Changes in the hydrological cycle, as a consequence of a reduced temperature gradient, are expected to be reflected in the isotopic composition of precipitation (δD, δ 18O). The interpretation of water isotopic records to quantitatively reconstruct past precipitation patterns is, however, hampered by a lack of detailed information on changes in their spatial and temporal distribution. Using the isotope-enabled version of the National Center for Atmospheric Research (NCAR) atmospheric general circulation model, Community Atmosphere Model v.3 (isoCAM3), relationships between water isotopes and past climates can be simulated. Here we examine the influence of an imposed reduced meridional sea surface temperature gradient on the spatial distribution of precipitation and its isotopic composition in an Early/Middle Eocene setting. As a result of the applied forcings, the Eocene simulation predicts the occurrence of less depleted high latitude precipitation, with δD values ranging only between 0 and -140‰ (compared to Present-day 0 to -300‰). Comparison with Early/Middle Eocene-age isotopic proxy data shows that the simulation accurately captures the main features of the spatial distribution of the isotopic composition of Early/Middle Eocene precipitation over land in conjunction with the aspects of the modeled Early/Middle Eocene climate. Hence, the included stable isotope module quantitatively supports the existence of a reduced meridional temperature gradient during this interval.

  16. Isotopic signatures of eelgrass (Zostera marina L.) as bioindicator of anthropogenic nutrient input in the western Baltic Sea.

    Schubert, Philipp R; Karez, Rolf; Reusch, Thorsten B H; Dierking, Jan

    2013-07-15

    Eutrophication is a global environmental problem. Better management of this threat requires more accurate assessments of anthropogenic nitrogen (N) inputs to coastal systems than can be obtained with traditional measures. Recently, primary producer N isotopic signatures have emerged as useful proxy of such inputs. Here, we demonstrated for the first time the applicability of this method using the widespread eelgrass (Zostera marina) in the highly eutrophic Baltic Sea. Spatial availability of sewage N across a bay with one major sewage outflow predicted by eelgrass δ(15)N was high near and downstream of the outflow compared to upstream, but returned to upstream levels within 4 km downstream from the outfall. General conclusions were corroborated by traditional eutrophication measures, but in contrast to these measures were fully quantitative. Eelgrass N isotope ratios therefore show high potential for coastal screens of eutrophication in the Baltic Sea, and in other areas with eelgrass meadows. PMID:23711843

  17. Determination of zinc stable isotopes in biological materials using isotope dilution inductively coupled plasma mass spectrometry

    A method is described for using isotope dilution to determine both the amount of natural zinc and enriched isotopes of zinc in biological samples. Isotope dilution inductively coupled plasma mass spectrometry offers a way to quantify not only the natural zinc found in a sample but also the enriched isotope tracers of zinc. Accurate values for the enriched isotopes and natural zinc are obtained by adjusting the mass count rate data for measurable instrumental biases. Analytical interferences from the matrix are avoided by extracting the zinc from the sample matrix using diethylammonium diethyldithiocarbamate. The extraction technique separates the zinc from elements which form interfering molecular ions at the same nominal masses as the zinc isotopes. Accuracy of the method is verified using standard reference materials. The detection limit is 0.06 μg Zn per sample. Precision of the abundance ratios range from 0.3-0.8%. R.S.D. for natural zinc concentrations is about 200-600 μg g-1. The accuracy and precision of the measurements make it possible to follow enriched isotopic tracers of zinc in biological samples in metabolic tracer studies. (author). 19 refs.; 1 fig., 4 tabs

  18. Isotopes in heterogeneous catalysis

    Hargreaves, Justin SJ

    2006-01-01

    The purpose of this book is to review the current, state-of-the-art application of isotopic methods to the field of heterogeneous catalysis. Isotopic studies are arguably the ultimate technique in in situ methods for heterogeneous catalysis. In this review volume, chapters have been contributed by experts in the field and the coverage includes both the application of specific isotopes - Deuterium, Tritium, Carbon-14, Sulfur-35 and Oxygen-18 - as well as isotopic techniques - determination of surface mobility, steady state transient isotope kinetic analysis, and positron emission profiling.

  19. Isotope ratio in stellar atmospheres and nucleosynthesis

    The determination of isotopic ratios in stellar atmospheres is studied. The isotopic shift of atomic and molecular lines of different species of a certain element is examined. CH and MgH lines are observed in order to obtain the 12C: 13C and 24Mg: 25Mg: 26Mg isotpic ratios. The formation of lines in stellar atmospheres is computed and the resulting synthetic spectra are employed to determine the isotopic abundances. The results obtained for the isotopic ratios are compared to predictions of nucleosynthesis theories. Finally, the concept of primary and secondary element is discussed, and these definitions are applied to the observed variations in the abundance of elements as a function of metallicity. (author)

  20. Interstellar Isotopes: Prospects with ALMA

    Charnley Steven B.

    2010-01-01

    Cold molecular clouds are natural environments for the enrichment of interstellar molecules in the heavy isotopes of H, C, N and O. Anomalously fractionated isotopic material is found in many primitive Solar System objects, such as meteorites and comets, that may trace interstellar matter that was incorporated into the Solar Nebula without undergoing significant processing. Models of the fractionation chemistry of H, C, N and O in dense molecular clouds, particularly in cores where substantial freeze-out of molecules on to dust has occurred, make several predictions that can be tested in the near future by molecular line observations. The range of fractionation ratios expected in different interstellar molecules will be discussed and the capabilities of ALMA for testing these models (e.g. in observing doubly-substituted isotopologues) will be outlined.

  1. Unconventional isotope effects in superconductors

    The value of the isotope coefficient could be greatly affected by a number of factors not related to the lattice dynamics. Among them are magnetic scattering, the presence of a normal film (proximity effect), and nonadiabaticity (dynamic Jahn-Teller effect). The results are in good agreement with existing experimental data for oxygen isotope substitution (O16→O18) in the YBa2Cu3O7-δ, Y1-xPrxBa2Cu3O7-δ, YBa2(Cu1-xZnx)3O7-δ compounds. In addition, we make several predictions related to conventional as well as to high-Tc materials. copyright 1997 The American Physical Society

  2. Stable isotope applications

    The following domains of stable isotope applications are presented: - isotope dilution analyses as in trace analyses or volume and mass determinations; - stable isotopes as tracers as applied in environmental studies, agricultural research, products and objects authentification, transport phenomena, reaction mechanisms, determinations of structure and complex biological function, metabolism studies, diagnostic respiration tests, positron emission tomography; - equilibrium isotopic effects as investigated in measurements of effects, studies of equilibrium conditions, the mechanism of drug action, study of natural processes, water circuit, temperature measurements; - kinetic isotopic effects, as, for instance, reaction rates and mechanisms, solvent isotopic effects; - stable isotopes for advanced nuclear reactors as, for instance, uranium nitride with 15 N as nuclear fuel or 157 Gd for reactivity control. In spite of the difficulties regarding stable isotope use and first of all, of the difficult and costly analytical techniques, a continuous growth of the number of stable isotope applications in different fields is registered. The number of works and scientific meetings on the subject, as organized by the International Society of Isotopes and IAEA-Vienna, Gordon Conferences, regional meetings in Germany, France, etc. increase continuously. Development of the stable isotope application on a larger scale requires improving both their production technologies as well as those of labelled substances and, at the same time, the analytical methods

  3. Simple and accurate analytical calculation of shortest path lengths

    Melnik, Sergey

    2016-01-01

    We present an analytical approach to calculating the distribution of shortest paths lengths (also called intervertex distances, or geodesic paths) between nodes in unweighted undirected networks. We obtain very accurate results for synthetic random networks with specified degree distribution (the so-called configuration model networks). Our method allows us to accurately predict the distribution of shortest path lengths on real-world networks using their degree distribution, or joint degree-degree distribution. Compared to some other methods, our approach is simpler and yields more accurate results. In order to obtain the analytical results, we use the analogy between an infection reaching a node in $n$ discrete time steps (i.e., as in the susceptible-infected epidemic model) and that node being at a distance $n$ from the source of the infection.

  4. Chromium isotope variations

    D'Arcy, Joan Mary

    Chromium (Cr) stable isotopes are a useful tracer of changes in redox conditions because changes in its oxidation state are accompanied by an isotopic fractionation. For this reason the Cr isotope system is being developed as a potential tool for paleo-redox reconstruction. Dissolved Cr in seawater...... is incorporated into carbonates. Hence, ancient carbonates can potentially record the Cr isotopic composition (δ53Cr ‰) of seawater in the geological past. Reliable application and interpretation of this proxy requires a detailed knowledge about processes that fractionate Cr on the Earth’s surface......, and the quantification the Cr isotope composition of major Cr fluxes into and out of ocean. This thesis adds to the current knowledge of the Cr isotope system and is divided into two studies. The focus of the first study was to determine what processes control the Cr isotopic compositionof river...

  5. Inferring global and regional methane sources and sinks using isotopic observations and atmospheric chemical transport models

    Rigby, M. L.; Wenger, A.; O'Doherty, S.; Lunt, M. F.; Ganesan, A.; Manning, A.; Prinn, R. G.

    2015-12-01

    Measurements of the major isotopologues of atmospheric methane have the potential to improve our understanding of the methane budget at the global and regional scale. Using global and regional chemical transport models, we can predict the atmospheric variations in 13C-CH4 and D-CH4, for given assumptions about source isotope ratios and fractionation due to methane sinks. This information can then be used to test the impact that various measurement techniques, technologies and sampling strategies have on our knowledge of the methane budget. We show that, at the global scale, an extensive and accurate network of isotopic measurements can lead to a reduction in the uncertainties in the major global sources. Furthermore, measurements of the D/H ratio in methane may provide some level of uncertainty reduction in the magnitude of the OH sink. Uncertainties can be reduced with improved precision and accuracy of the atmospheric observations. However, to make the most of an atmospheric methane isotope network, we show that the characterisation of source isotope ratios must also be improved. Finally, we put the theory into practice by deriving sector-specific methane sources at the national scale using 13C-CH4 samples collected as part of the Greenhouse gAs Uk and Global Emissions (GAUGE) project. GAUGE measurements are made from a tall tower site to the east of the UK, a background station on the west coast of Ireland and during intensive aircraft sampling campaigns. We will discuss the challenges and benefits associated with adding isotopic information to a national greenhouse gas sampling network and outline a strategy for improvements in the future.

  6. Accurate Monte Carlo modelling of the back compartments of SPECT cameras

    Today, new single photon emission computed tomography (SPECT) reconstruction techniques rely on accurate Monte Carlo (MC) simulations to optimize reconstructed images. However, existing MC scintillation camera models which usually include an accurate description of the collimator and crystal, lack correct implementation of the gamma camera's back compartments. In the case of dual isotope simultaneous acquisition (DISA), where backscattered photons from the highest energy isotope are detected in the imaging energy window of the second isotope, this approximation may induce simulation errors. Here, we investigate the influence of backscatter compartment modelling on the simulation accuracy of high-energy isotopes. Three models of a scintillation camera were simulated: a simple model (SM), composed only of a collimator and a NaI(Tl) crystal; an intermediate model (IM), adding a simplified description of the backscatter compartments to the previous model and a complete model (CM), accurately simulating the materials and geometries of the camera. The camera models were evaluated with point sources (67Ga, 99mTc, 111In, 123I, 131I and 18F) in air without a collimator, in air with a collimator and in water with a collimator. In the latter case, sensitivities and point-spread functions (PSFs) simulated in the photopeak window with the IM and CM are close to the measured values (error below 10.5%). In the backscatter energy window, however, the IM and CM overestimate the FWHM of the detected PSF by 52% and 23%, respectively, while the SM underestimates it by 34%. The backscatter peak fluence is also overestimated by 20% and 10% with the IM and CM, respectively, whereas it is underestimated by 60% with the SM. The results show that an accurate description of the backscatter compartments is required for SPECT simulations of high-energy isotopes (above 300 keV) when the backscatter energy window is of interest.

  7. Accurate multireference study of Si3 electronic manifold

    Goncalves, Cayo Emilio Monteiro; Braga, Joao Pedro

    2016-01-01

    Since it has been shown that the silicon trimer has a highly multi-reference character, accurate multi-reference configuration interaction calculations are performed to elucidate its electronic manifold. Emphasis is given to the long range part of the potential, aiming to understand the atom-diatom collisions dynamical aspects, to describe conical intersections and important saddle points along the reactive path. Potential energy surface main features analysis are performed for benchmarking, and highly accurate values for structures, vibrational constants and energy gaps are reported, as well as the unpublished spin-orbit coupling magnitude. The results predict that inter-system crossings will play an important role in dynamical simulations, specially in triplet state quenching, making the problem of constructing a precise potential energy surface more complicated and multi-layer dependent. The ground state is predicted to be the singlet one, but since the singlet-triplet gap is rather small (2.448 kJ/mol) bo...

  8. Isotopic contamination in electromagnetic isotope separators

    The mechanisms producing isotopic contamination in the electromagnetic separation of isotopes are studied with the aid of the Separator of Saclay and an electrostatic analyzer in cascade. After a separate investigation the result of which is that no contamination comes from the spreading of initial energies of ions, two principal mechanisms are emphasized; scattering and instability of the regime of the sources. The characters of each type of contamination arising from both mechanisms are described in some detail. An unique scheme of isotopic contamination is then derived from the partial ones. This scheme is successfully verified in several experimental separations. The applications concern principally the performances of magnetic cascades and more complex apparatus. It is found that the isotopic purities that such machines can deliver are extremely high. (author)

  9. Sm isotope composition and Sm/Eu ratio determination in an irradiated 153Eu sample by ion exchange chromatography-quadrupole inductively coupled plasma mass spectrometry combined with double spike isotope dilution technique

    Within the framework of the research undertaken by the French Atomic Energy Commission on transmutation of long-lived radionuclides, targets of highly enriched actinides and fission products were irradiated in the fast neutron reactor Phenix. Precise and accurate measurements of the isotopic and elemental composition of the enriched elements are therefore required. In order to obtain the uncertainties of several per mil and to reduce handling time and exposure to analyst on radioactive material, the on-line coupling of ion exchange chromatography with quadrupole inductively coupled plasma mass spectrometry has been associated with the technique of the double spike isotope dilution. We present in this paper the results obtained on an irradiated sample of Europium oxide powder (enriched at 99.13% in 153Eu). After irradiation of around 5 mg of Eu2O3 powder the theoretical calculations predict the formation of several micrograms of gadolinium and samarium isotopes. In relation to the very high activity of the sample after irradiation and the very low quantity of Sm formed, the on-line ion exchange chromatography separation of Gd, Sm and Eu before Sm isotope ratio measurements has been developed for the quantification of the 152Sm/153Eu ratio. These on-line measurements were associated with the double spike isotope dilution technique after calibration of a 147Sm/151Eu spike solution. The external reproducibility of Sm isotopic ratios was determined to be around 0.5% (2 σ) resulting in a final uncertainty on the 152Sm/153Eu ratio of around 1% (2 σ). These on-line measurements present therefore a robust and high-throughput alternative to the thermal-ionisation mass spectrometry technique used so far in combination with off-line chromatographic separation, particularly in nuclear applications where characterisation of high activity sample solutions is required. (authors)

  10. Isotope dilution strategies for absolute quantitative proteomics

    The development of mass spectrometry (MS)-based methodologies for high-throughput protein identification has generated a concomitant need for protein quantification. Numerous MS-based relative quantification methodologies have been dedicated to the extensive comparison of multiple proteomes. On the other hand, absolute quantification methodologies, which allow the determination of protein concentrations in biological samples, are generally restricted to defined sets of proteins. Depending on the selected analytical procedure, absolute quantification approaches can provide accurate and precise estimations. These analytical performances are crucial for specific applications such as the evaluation of clinical bio-marker candidates. According to bioanalytical guidelines, accurate analytical processes require internal standards and quality controls. Regarding MS-based analysis of small molecules, isotope dilution has been recognized as the reference method for internal standardization. However, protein quantification methodologies which rely on the isotope dilution principle have been implemented in the proteomic field only recently. In these approaches, the sample is spiked with defined amounts of isotope-labeled analogue(s) of specific proteolytic peptide(s) (AQUA and QconCAT strategies) or protein(s) (PSAQ strategy). In this review, we present a critical overview of these isotope dilution methodologies. (authors)

  11. Isotope targets prepared by vapor deposition

    As the state of the art for producing thin films has developed, the parameters set by the experiments have in turn become more stringent. Often these targets must be of high purity, extremely thin, self-supporting, and of accurately determined thickness. In addition, the target material may be an expensive isotope which must be reduced to elemental form at the time of vapor deposition. Methods of producing some of these targets will be discussed with such examples as calcium, magnesium and boron

  12. The confounding effects of source isotopic heterogeneity on consumer-diet and tissue-tissue stable isotope relationships.

    Codron, Daryl; Sponheimer, Matt; Codron, Jacqui; Newton, Ian; Lanham, John L; Clauss, Marcus

    2012-08-01

    Stable isotope analysis of consumer tissues document patterns of resource use because data are linearly related to isotope compositions of their source(s) (i.e., food, water, etc.). Deviations in parameters estimated for these relationships can arise from variations in consumer tissue-diet spacing (Δ(TS)) and the level of isotopic heterogeneity in the source(s). We present a set of simple hypotheses that distinguish between the effects of Δ(TS) and source isotope heterogeneity. The latter may arise via mixed diets, during tissue turnover, or by isotopic routing of dietary components. We apply these concepts to stable carbon and nitrogen isotope relationships between gut contents and body tissues of large mammal herbivores from mixed C(3)/C(4) South African savannas and test predictions based on the compound- and/or time-specific data archived within each material. Predicted effects of source isotope heterogeneity are readily detected in carbon isotope relationships between materials representing different time periods or comprising bulk versus protein-only diet components. Differences in Δ(TS) of carbon isotopes across mammal herbivore species with very different feeding niches (and diet isotope compositions) are likely to be small or non-existent in these habitats. Variations in Δ(TS) estimated for nitrogen isotopes are much greater, leading to inconsistencies that cannot be explained by diet or trophic level effects alone. The effects of source heterogeneity on isotopic relationships generate numerical artefacts that have been misinterpreted as variations in Δ(TS). We caution against generalized application of hypotheses based on assumptions of source isotopic homogeneity, even for single diets commonly used in laboratory studies. More careful consideration of how heterogeneity affects consumer-diet relationships is needed for many field and laboratory systems. PMID:22349754

  13. Predictive modeling of complications.

    Osorio, Joseph A; Scheer, Justin K; Ames, Christopher P

    2016-09-01

    Predictive analytic algorithms are designed to identify patterns in the data that allow for accurate predictions without the need for a hypothesis. Therefore, predictive modeling can provide detailed and patient-specific information that can be readily applied when discussing the risks of surgery with a patient. There are few studies using predictive modeling techniques in the adult spine surgery literature. These types of studies represent the beginning of the use of predictive analytics in spine surgery outcomes. We will discuss the advancements in the field of spine surgery with respect to predictive analytics, the controversies surrounding the technique, and the future directions. PMID:27286683

  14. Precise measurement of chromium isotopes by MC-ICPMS

    Schiller, Martin; Van Kooten, Elishevah; Holst, Jesper Christian;

    2014-01-01

    We report novel analytical procedures allowing for the concurrent determination of the stable and mass-independent Cr isotopic composition of silicate materials by multiple collector inductively coupled mass spectrometry (MC-ICPMS). In particular, we focus on improved precision of the measurement...... of the neutron-rich isotope 54Cr. Because nitride and oxide interferences are a major obstacle to precise and accurate 54Cr measurements by MC-ICPMS, our approach is designed to minimize these interferences. Based on repeat measurements of standards, we show that the mass-independent 53Cr and 54Cr...... equilibrium processes during production of the synthetic standards. The stable isotope data concurrently obtained have a precision of 0.05‰ Da-1, which is comparable to earlier studies. Comparison of the measured isotopic composition of four meteorites with published data indicates that Cr isotope data...

  15. Isotope enrichment systems

    This invention provides a system in which both phases of the countercurrent contact isotope exchange concentration process are recycled continuously and an isotope depleted liquid phase substance thereof has its prior content of the desired isotope of hydrogen and/or oxygen replenished in an isotope regenerator by direct contact isotope exchange with a flow of steam from a source external to the concentrating process, whereby such replenished liquid serves as the feed liquid for the concentration process. As the supply of steam is gaseous, all problems incident to mineral solids in solution in liquid water are eliminated. As the elevated temperature corresponds to that of the steam, the isotope replenishment of the process feed liquid may be conducted without materially altering the characteristics of the steam for use as an energy source in any system

  16. Very high resolution saturation spectroscopy of lutetium isotopes via cw single-frequency laser resonance ionization mass spectrometry

    In this paper, we discuss the use of Resonance Ionization Mass Spectrometry (RIMS) to perform isotopically selective saturation spectroscopy of lutetium isotopes. Utilizing this technique, it is shown that accurate measurements of the relative frequencies of hyperfine (HF) components for different isotopes easily can be made without the need for an isotopically enriched sample. The precision with which the HF splitting constants can be determined is estimated to be ∼5 times greater than in previous work

  17. Molecular Isotopic Distribution Analysis (MIDAs) with adjustable mass accuracy.

    Alves, Gelio; Ogurtsov, Aleksey Y; Yu, Yi-Kuo

    2014-01-01

    In this paper, we present Molecular Isotopic Distribution Analysis (MIDAs), a new software tool designed to compute molecular isotopic distributions with adjustable accuracies. MIDAs offers two algorithms, one polynomial-based and one Fourier-transform-based, both of which compute molecular isotopic distributions accurately and efficiently. The polynomial-based algorithm contains few novel aspects, whereas the Fourier-transform-based algorithm consists mainly of improvements to other existing Fourier-transform-based algorithms. We have benchmarked the performance of the two algorithms implemented in MIDAs with that of eight software packages (BRAIN, Emass, Mercury, Mercury5, NeutronCluster, Qmass, JFC, IC) using a consensus set of benchmark molecules. Under the proposed evaluation criteria, MIDAs's algorithms, JFC, and Emass compute with comparable accuracy the coarse-grained (low-resolution) isotopic distributions and are more accurate than the other software packages. For fine-grained isotopic distributions, we compared IC, MIDAs's polynomial algorithm, and MIDAs's Fourier transform algorithm. Among the three, IC and MIDAs's polynomial algorithm compute isotopic distributions that better resemble their corresponding exact fine-grained (high-resolution) isotopic distributions. MIDAs can be accessed freely through a user-friendly web-interface at http://www.ncbi.nlm.nih.gov/CBBresearch/Yu/midas/index.html. PMID:24254576

  18. Cluster radioactivity from Osmium isotopes

    The spontaneous emission of fragments heavier than alpha particle and lighter than the lightest fission fragment from a nucleus is called cluster radioactivity. It is a cold nuclear phenomenon predicted based on Quantum Mechanical Fragmentation Theory (QMFT). Cluster radioactivity is studied using Unified Fission Model (UFM). Present study is conducted using proton rich osmium isotopes with mass ranging from 162-190. The interacting potential chosen is the Effective Liquid Drop Model (ELDM). The total potential in one dimensional case is the sum of Coulomb, surface and centrifugal potential. Here centrifugal part is not considered. Barrier penetrability (P) is calculated using one dimensional WKB approximation. The decay constant is obtained as λ = νoP where νo is the assault frequency. From the calculated values we have found that osmium isotopes in the mass range between 162-168 is highly unstable against alpha decay. Mass range of osmium isotopes found favourable to 8Be decay are 162-170, to 12C decay are 162-172, to 16O decay are 162-172, to 20Ne decay are 163-169, and to 24Mg decay are 162-171

  19. Uses of stable isotopes

    The most important fields of stable isotope use with examples are presented. In isotope dilution analysis the stable isotopes are used in trace analysis, measurements of volumes and masses. In the field of stable isotope use as tracers the following applications are encountered: transport phenomena, environmental studies, agricultural research, authentication of products and objects, archaeometry, studies of reaction mechanisms, structure and function determination of complex biological entities, studies of metabolism, breath test for diagnostic. In the domain of isotope equilibrium effects applications in the study of mechanism of drug action, study of natural processes, investigation of equilibrium conditions and water cycle as well as in temperature measurements are encountered. Stable isotopes are also used in advanced nuclear reactors, particularly, the uranium nitride with 15 N as nuclear fuel and 157 Gd for reactor control. In spite of some difficulties of stable isotope use, especially related to analytical techniques, which are slow and expensive, the number of papers reporting this subject is steadily growing as well the number of scientific meetings organized by International Isotope Society and IAEA, Gordon Conferences, and regional meetings in Germany, France, etc. Stable isotope application development on large scale is ensured by improving their production technologies, as well as by development of new labelled compounds and of analytical techniques. (author)

  20. Isotopes in hydrogeology

    Questions of the application of radioactive isotopes in hydrogeology and seismology are considered, as well as their physico-chemical and geochemical properties and the regularities of their occurrence and migration in natural waters. The possibility of application of these isotopes in calculating the age of waters and in solving paleohydrogeological problems is studied. Elucidated are questions of utilization of helium and uranium isotope content in determining the effect of faults on the hydrogeological conditions of regions and in selecting burial sites for industrial wastes. Utilization of changes in the isotopic and gas composition of underground waters during the activization of tectonic movements for earthquake forecasts is considered

  1. PRINCIPAL ISOTOPE SELECTION REPORT

    Utilizing nuclear fuel to produce power in commercial reactors results in the production of hundreds of fission product and transuranic isotopes in the spent nuclear fuel (SNF). When the SNF is disposed of in a repository, the criticality analyses could consider all of the isotopes, some principal isotopes affecting criticality, or none of the isotopes, other than the initial loading. The selected set of principal isotopes will be the ones used in criticality analyses of the SNF to evaluate the reactivity of the fuel/waste package composition and configuration. This technical document discusses the process used to select the principal isotopes and the possible affect that these isotopes could have on criticality in the SNF. The objective of this technical document is to discuss the process used to select the principal isotopes for disposal criticality evaluations with commercial SNF. The principal isotopes will be used as supporting information in the ''Disposal Criticality Analysis Methodology Topical Report'' which will be presented to the United States Nuclear Regulatory Commission (NRC) when approved by the United States Department of Energy (DOE) Office of Civilian Radioactive Waste Management (OCRWM)

  2. The isotope breathe test

    The foundations of the breath diagnostic test, based on application of the carbon compounds, labeled with the stable (13C) or radioactive isotope are presented. The methodology for conducting the breath isotope test and the apparatuses, making it possible to determine under clinical conditions the isotope composition of the carbon, contained in the expired air, depending on the introduced tracer type, is briefly described. The safety of the method and prospects of its application are discussed. The examples of the breath isotope test practical application are presented

  3. Application of quantitative proteomics expression analysis using stable isotope labeling

    Quantitative protein expression profiling is a crucial part of proteomics and requires technique that are able to efficiently provide accurate, high-throughput and reproducible differential expression values for proteins in two or more biological samples. At present, stable isotope labeling is probably considered as one of the most accurate ways to relatively quantify protein expression levels and additionally stable isotope labeling may be directly combined to LC MS/MS approaches. In summary, this technique has its advantages in quantitative proteomics. The application and the latest progresses about this technique are discussed. (authors)

  4. A systematic study of Zr and Sn isotopes in the Relativistic Mean Field theory

    Geng, L. S.; Toki, H.; Meng, J.

    2003-01-01

    The ground-state properties of Zr and Sn isotopes are studied within the relativistic mean field theory. Zr and Sn isotopes have received tremendous attention due to various reasons, including the predicted giant halos in the neutron-rich Zr isotopes, the unique feature of being robustly spherical in the region of $^{100}$Sn $\\sim$ $^{132}$Sn and the particular interest of Sn isotopes to nuclear astrophysics. Furthermore, four (semi-) magic neutron numbers, 40, 50, 82 and 126, make these two ...

  5. An accurate determination of the Avogadro constant by counting the atoms in a 28Si crystal

    Andreas, B; Bartl, G; Becker, P; Bettin, H; Borys, M; Busch, I; Gray, M; Fuchs, P; Fujii, K; Fujimoto, H; Kessler, E; Krumrey, M; Kuetgens, U; Kuramoto, N; Mana, G; Manson, P; Massa, E; Mizushima, S; Nicolaus, A; Picard, A; Pramann, A; Rienitz, O; Schiel, D; Valkiers, S; Waseda, A

    2010-01-01

    The Avogadro constant links the atomic and the macroscopic properties of matter. Since the molar Planck constant is well known via the measurement of the Rydberg constant, it is also closely related to the Planck constant. In addition, its accurate determination is of paramount importance for a definition of the kilogram in terms of a fundamental constant. We describe a new approach for its determination by "counting" the atoms in 1 kg single-crystal spheres, which are highly enriched with the 28Si isotope. It enabled isotope dilution mass spectroscopy to determine the molar mass of the silicon crystal with unprecedented accuracy. The value obtained, 6.02214084(18) x 10^23 mol^-1, is the most accurate input datum for a new definition of the kilogram.

  6. Simultaneous Determination of Selected B Vitamins in the NIST SRM 3280 Multivitamin/Multielement Tablets by Liquid Chromatography Isotope Dilution Mass Spectrometry

    There is increased interest in accurately assessing the total dietary intake of vitamins from all sources, including foods and dietary supplements. Isotope dilution mass spectrometry (IDMS) can be a definitive analytical method for very accurate concentration determinations. A liquid chromatographic...

  7. Intracellular Cadmium Isotope Fractionation

    Horner, T. J.; Lee, R. B.; Henderson, G. M.; Rickaby, R. E.

    2011-12-01

    Recent stable isotope studies into the biological utilization of transition metals (e.g. Cu, Fe, Zn, Cd) suggest several stepwise cellular processes can fractionate isotopes in both culture and nature. However, the determination of fractionation factors is often unsatisfactory, as significant variability can exist - even between different organisms with the same cellular functions. Thus, it has not been possible to adequately understand the source and mechanisms of metal isotopic fractionation. In order to address this problem, we investigated the biological fractionation of Cd isotopes within genetically-modified bacteria (E. coli). There is currently only one known biological use or requirement of Cd, a Cd/Zn carbonic anhydrase (CdCA, from the marine diatom T. weissfloggii), which we introduce into the E. coli genome. We have also developed a cleaning procedure that allows for the treating of bacteria so as to study the isotopic composition of different cellular components. We find that whole cells always exhibit a preference for uptake of the lighter isotopes of Cd. Notably, whole cells appear to have a similar Cd isotopic composition regardless of the expression of CdCA within the E. coli. However, isotopic fractionation can occur within the genetically modified E. coli during Cd use, such that Cd bound in CdCA can display a distinct isotopic composition compared to the cell as a whole. Thus, the externally observed fractionation is independent of the internal uses of Cd, with the largest Cd isotope fractionation occurring during cross-membrane transport. A general implication of these experiments is that trace metal isotopic fractionation most likely reflects metal transport into biological cells (either actively or passively), rather than relating to expression of specific physiological function and genetic expression of different metalloenzymes.

  8. Mass independent isotope separations

    Mass independent separations between isotopes of an element were first observed by Clayton on 17 O and 18 O from the Allende meteorite and attributed then to nucleosynthesis. Anomalous ratios of isotope abundance known at that time were due to nuclear processes. Later, atmospheric ozone and stratospheric CO2 were shown to exhibit mass independent isotope composition of oxygen. Several formation mechanisms of these 'anomalous' molecules have been proposed, none being completely satisfactory. In the laboratory, these mass independent chemical separation effects were eventually reproduced. Anomalous separations were also obtained between isotopes of uranium, and even of light elements such as magnesium. These were first connected with irregularities in atomic nucleus volumes. Such effects are not recorded on natural terrestrial samples. Two main reasons prevent such observations from having been made. Firstly, laboratories investigating isotope compositions of elements, publish almost exclusively deltas of one isotope only. But, to look for possible anomalies, one needs to compare each isotope abundance in a sample similar to that in the standard used as origin of deltas. An example of such calculation will be given. Secondly, deltas of isotopes published by different laboratories are usually not comparable to better than a few per mil. The reason is that, to calculate deltas, most laboratories use working standards whose absolute values may not be exactly established as they are not crucial to their work. Several per mil differences will be shown to be implied between the 'absolute' isotope abundance of 13 C of standards, reputedly the same, used by different laboratories. Laboratories making surveys of natural samples should be encouraged, e.g. by IUPAC, to cover every isotope of multiple isotope elements, and to make, at not infrequent intervals, a close comparison of their working standards with internationally distributed ones. (author)

  9. Discovery of the Mercury Isotopes

    Meierfrankenfeld, D

    2009-01-01

    Forty mercury isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  10. Discovery of the Einsteinium Isotopes

    Bury, A.; Fritsch, A; Ginepro, J. Q.; Heim, M; Schuh, A.; Shore, A.; Thoennessen, M.

    2009-01-01

    Seventeen einsteinium isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  11. Discovery of the Titanium Isotopes

    Meierfrankenfeld, D.; Thoennessen, M.

    2009-01-01

    Twentyfive titanium isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  12. Discovery of the Scandium Isotopes

    Meierfrankenfeld, D

    2010-01-01

    Twenty-three scandium isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  13. Discovery of the Tungsten Isotopes

    A. Fritsch; Ginepro, J. Q.; Heim, M.; Schuh, A.; SHORE, A.; Thoennessen, M

    2009-01-01

    Thirty-five tungsten isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  14. Discovery of the Vanadium Isotopes

    SHORE, A.; A. Fritsch; Heim, M.; Schuh, A.; Thoennessen, M

    2009-01-01

    Twenty-four vanadium isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  15. Discovery of the Arsenic Isotopes

    SHORE, A.; A. Fritsch; Heim, M.; Schuh, A.; Thoennessen, M

    2009-01-01

    Twenty-nine arsenic isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  16. Discovery of the Barium Isotopes

    SHORE, A.; A. Fritsch; Ginepro, J. Q.; Heim, M.; Schuh, A.; Thoennessen, M

    2009-01-01

    Thirty-eight barium isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  17. Discovery of the Silver Isotopes

    Schuh, A.; A. Fritsch; Ginepro, J. Q.; Heim, M.; SHORE, A.; Thoennessen, M

    2009-01-01

    Thirty-eight silver isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  18. Discovery of the Cadmium Isotopes

    Amos, S.; Thoennessen, M

    2009-01-01

    Thirty-seven cadmium isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  19. Discovery of the Krypton Isotopes

    Heim, M.; A. Fritsch; Schuh, A.; SHORE, A.; Thoennessen, M

    2009-01-01

    Thirty-two krypton isotopes have been observed so far; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  20. Discovery of the Iron Isotopes

    Schuh, A.; A. Fritsch; Heim, M.; SHORE, A.; Thoennessen, M

    2009-01-01

    Twenty-eight iron isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  1. Discovery of the Gold Isotopes

    Schuh, A.; A. Fritsch; Ginepro, J. Q.; Heim, M.; SHORE, A.; Thoennessen, M

    2009-01-01

    Thirty-six gold isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  2. Discovery of the Cobalt Isotopes

    Szymanski, T; Thoennessen, M

    2009-01-01

    Twenty-six cobalt isotopes have so far been observed; the discovery of these isotopes is discussed. For each isotope a brief summary of the first refereed publication, including the production and identification method, is presented.

  3. Towards high accurate neutron-induced fission cross sections of 240,242Pu: Spontaneous fission half-lives

    Salvador-Castiñeira P.; Bryś T.; Eykens R.; Hambsch F.-J.; Moens A.; Oberstedt S.; Pretel C.; Sibbens G.; Vanleeuw D.; Vidali M.;

    2013-01-01

    Fast spectrum neutron-induced fission cross sections of transuranic isotopes are being of special demand in order to provide accurate data for the new GEN-IV nuclear power plants. To minimize the uncertainties on these measurements accurate data on spontaneous fission half-lives and detector efficiencies are a key point. High α-active actinides need special attention since the misinterpretation of detector signals can lead to low efficiency values or underestimation in fission fragment detect...

  4. Laboratory Building for Accurate Determination of Plutonium

    2008-01-01

    <正>The accurate determination of plutonium is one of the most important assay techniques of nuclear fuel, also the key of the chemical measurement transfer and the base of the nuclear material balance. An

  5. Rapid photochemical equilibration of isotope bond ordering in O2

    Yeung, Laurence Y.; Ash, Jeanine L.; Young, Edward D.

    2014-09-01

    The abundances of 18O18O and 17O18O in the atmosphere were recently found to be enriched relative to the stochastic distribution of isotopes in O2. The enrichment is believed to arise from O(3P) + O2 isotope exchange reactions, which reorder the isotopes in O2 to a distribution that favors bonds between heavy isotopes. Theoretical predictions and laboratory experiments suggest that the reordered distribution of isotopes should reflect internal isotopic equilibrium, but a laboratory test of this hypothesis for the complete O2 isotopologue system has not yet been realized. Here we use a simple photochemical experiment that reorders the isotopes in O2 at temperatures between 200 K and 350 K. Using simultaneous measurements of five O2 isotopologues, we show that O(3P) + O2 reorders the isotopes in O2 to isotopic equilibrium. Furthermore, we use this scheme to calibrate measurements of isotopic ordering in samples of O2, obtaining Δ36 and Δ35 values within ±0.1‰. Measurements of atmospheric O2 sampled at the University of California, Los Angeles, from 2012 to 2014 have mean values of Δ36 = 1.97 ± 0.07‰ and Δ35 = 1.0 ± 0.1‰ (2 SE; n = 23), with no detectable long-term trend. These measurements are consistent with values for air reported earlier, but with a threefold to fourfold improvement in precision. Together, the experiments and observations support the case that isotopic ordering in tropospheric O2 is altered by O(3P) + O2; however, they also suggest that tropospheric Δ36 and Δ35 values do not reflect complete isotopic equilibration in the troposphere. Isotopic ordering in atmospheric O2 likely reflects the decadal-scale balance of stratospheric and tropospheric air masses modulated by variations in tropospheric photochemistry and convection.

  6. Accurate thermoelastic tensor and acoustic velocities of NaCl

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry

  7. Accurate thermoelastic tensor and acoustic velocities of NaCl

    Marcondes, Michel L.; Shukla, Gaurav; da Silveira, Pedro; Wentzcovitch, Renata M.

    2015-12-01

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  8. Accurate thermoelastic tensor and acoustic velocities of NaCl

    Marcondes, Michel L., E-mail: michel@if.usp.br [Physics Institute, University of Sao Paulo, Sao Paulo, 05508-090 (Brazil); Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Shukla, Gaurav, E-mail: shukla@physics.umn.edu [School of Physics and Astronomy, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States); Silveira, Pedro da [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Wentzcovitch, Renata M., E-mail: wentz002@umn.edu [Chemical Engineering and Material Science, University of Minnesota, Minneapolis, 55455 (United States); Minnesota supercomputer Institute, University of Minnesota, Minneapolis, 55455 (United States)

    2015-12-15

    Despite the importance of thermoelastic properties of minerals in geology and geophysics, their measurement at high pressures and temperatures are still challenging. Thus, ab initio calculations are an essential tool for predicting these properties at extreme conditions. Owing to the approximate description of the exchange-correlation energy, approximations used in calculations of vibrational effects, and numerical/methodological approximations, these methods produce systematic deviations. Hybrid schemes combining experimental data and theoretical results have emerged as a way to reconcile available information and offer more reliable predictions at experimentally inaccessible thermodynamics conditions. Here we introduce a method to improve the calculated thermoelastic tensor by using highly accurate thermal equation of state (EoS). The corrective scheme is general, applicable to crystalline solids with any symmetry, and can produce accurate results at conditions where experimental data may not exist. We apply it to rock-salt-type NaCl, a material whose structural properties have been challenging to describe accurately by standard ab initio methods and whose acoustic/seismic properties are important for the gas and oil industry.

  9. OXYGEN ISOTOPE FRACTION ATION IN URANIUM OXIDES

    郑永飞

    1995-01-01

    Thermodynamic oxygen isotope factors for uranium oxides have been calculated by means of the modified increment method.The sequence of 18O-enrichment in the uranium oxides with respect to the common rock-forming minerals is predicted as follows:spinelisotopic geothermometry of uranium ores when pairing with other gangue minerals in hydrothermal uranium deposits.

  10. The stable isotope signature of continental runoff

    Recent international programmes such as the IAEA coordinated research project on 'Isotope tracing of hydrological processes in large river basins' have increased scientific awareness of the potential value of incorporating isotope tracers in large-scale water cycling studies to trace water origin and residence times, snowmelt processes, surface-groundwater exchange, evaporation-transpiration partitioning, precipitation variability, and climate/land use changes. Although isotope techniques have been widely tested and are operationally applied at the small catchment-scale, theoretical development and testing of isotope-mass balance approaches at the continental scale are still in progress. This paper proposes a theoretical basis for predicting the long-term (interannual) signatures of oxygen-18 and deuterium in continental runoff applicable for describing global isotope variability in the mean flux-weighted discharge of large rivers. For long time periods, the mass and isotope balances for the oceans and continents are given. Changes in atmospheric moisture are expected due to admixture of evaporated and transpired moisture to air masses over the continents. Oceanic moisture in coastal areas is shown as which becomes subsequently modified as it moves across the continent to inland areas (ranging from to). The approximate isotope compositions of components. Long-term differences in precipitation arise from Rayleigh-type fractionation of atmospheric moisture and precipitation during rainout over the continents. Transpired moisture is expected to be similar to precipitation or groundwater recharge for a given location, whereas evaporated moisture will be isotopically depleted (plotting on or above the MWL) and river discharge will tend to be isotopically enriched (plotting on or below the MWL). Shown are specific hydroclimate forcings on the 2H-18O isotopic composition including those related to long-term precipitation input signals (temperature, latitude, altitude

  11. Isotopic fractionation of zinc in tektites

    Moynier, Frederic; Beck, Pierre; Jourdan, Fred; Yin, Qing-Zhu; Reimold, Uwe; Koeberl, Christian

    2009-01-01

    Tektites are terrestrial natural glasses produced during a hypervelocity impact of an extraterrestrial projectile onto the Earth's surface. The similarity between the chemical and isotopic compositions of tektites and terrestrial upper continental crust implies that the tektites formed by fusion of such target rock. Tektites are among the driest rocks on Earth. Although volatilization at high temperature may have caused this extreme dryness, the exact mechanism of the water loss and the behavior of other volatile species during tektite formation are still debated. Volatilization can fractionate isotopes, therefore, comparing the isotope composition of volatile elements in tektites with that of their source rocks may help to understand the physical conditions during tektite formation. For this study, we have measured the Zn isotopic composition of 20 tektites from four different strewn fields. Almost all samples are enriched in heavy isotopes of Zn compared to the upper continental crust. On average, the different groups of tektites are isotopically distinct (listed from the isotopically lightest to the heaviest): Muong-Nong type indochinites ( δ66/64Zn = 0.61 ± 0.30‰); North American bediasites ( δ66/64Zn = 1.61 ± 0.49‰); Ivory Coast tektites ( δ66/64Zn = 1.66 ± 0.18‰); the Australasian tektites (others than the Muong Nong-type indochinites) ( δ66/64Zn = 1.84 ± 0.42‰); and Central European moldavites ( δ66/64Zn = 2.04 ± 0.19‰). These results are contrasted with a narrow range of δ66/64Zn = 0-0.7‰ for a diverse spectrum of upper continental crust materials. The elemental abundance of Zn is negatively correlated with δ66/64Zn, which may reflect that isotopic fractionation occurred by evaporation during the heating event upon tektite formation. Simple Rayleigh distillation predicts isotopic fractionations much larger than what is actually observed, therefore, such a model cannot account for the observed Zn isotope fractionation in tektites. We

  12. Isotopic scintigraphy in kidney grafting

    Isotopic explorations of kidney transplants were performed on sixty-six patients. Three scintigraphic techniques were used: labelled ferrous ascorbate scintigraphy, sequential 99m technetium DTPA scintigraphy and the 131I hippuran nephrogram. The aim of this study is to analyse the results obtained under different pathological circumstances affecting the transplant, to discuss the advantages of the techniques and to propose a working procedure. The most reliable and accurate technique is the 131I hippuran nephrogram combined with sequential 99mTc DTPA, by which renal vascularisation may be judged labelled ferrous ascorbate on the other hand is too insensitive. Although the information supplied is mostly contained in the scintigraphic images, the nephrographic curves and the blood radioactivity decay time and rad V/rad R ratio measurements are very helpful in the early diagnosis and differential diagnosis of complications affecting the transplant. The proper use of isotopic scintigraphy in kidney grafting should provide optimum conditions for better survival of the transplant at minimum risk to the patient

  13. Efficient and accurate sound propagation using adaptive rectangular decomposition.

    Raghuvanshi, Nikunj; Narain, Rahul; Lin, Ming C

    2009-01-01

    Accurate sound rendering can add significant realism to complement visual display in interactive applications, as well as facilitate acoustic predictions for many engineering applications, like accurate acoustic analysis for architectural design. Numerical simulation can provide this realism most naturally by modeling the underlying physics of wave propagation. However, wave simulation has traditionally posed a tough computational challenge. In this paper, we present a technique which relies on an adaptive rectangular decomposition of 3D scenes to enable efficient and accurate simulation of sound propagation in complex virtual environments. It exploits the known analytical solution of the Wave Equation in rectangular domains, and utilizes an efficient implementation of the Discrete Cosine Transform on Graphics Processors (GPU) to achieve at least a 100-fold performance gain compared to a standard Finite-Difference Time-Domain (FDTD) implementation with comparable accuracy, while also being 10-fold more memory efficient. Consequently, we are able to perform accurate numerical acoustic simulation on large, complex scenes in the kilohertz range. To the best of our knowledge, it was not previously possible to perform such simulations on a desktop computer. Our work thus enables acoustic analysis on large scenes and auditory display for complex virtual environments on commodity hardware. PMID:19590105

  14. First Measurement of the Nuclear Charge Radii of Short-Lived Lithium Isotopes

    A novel method for the determination of nuclear charge radii of lithium isotopes is presented. Precise laser spectroscopic measurements of the isotope shift in the lithium 2s → 3s transition are combined with highly accurate atomic physics calculation of the mass dependent isotope shift to extract the charge-distribution-sensitive information. This approach has been used to determine the charge radii of 8,9Li for the first time.

  15. A Mass Spectrometry Study of Isotope Separation in the Laser Plume

    Suen, Timothy Wu

    2012-01-01

    Accurate quantification of isotope ratios is critical for both preventing the development of illicit weapons programs in nuclear safeguards and identifying the source of smuggled material in nuclear forensics. While isotope analysis has traditionally been performed by mass spectrometry, the need for in situ measurements has prompted the development of optical techniques, such as laser-induced breakdown spectroscopy (LIBS) and laser ablation molecular isotopic spectrometry (LAMIS). These opt...

  16. Pyrolysis-gas chromatography-isotope ratio mass spectrometry of polyethylene

    González-Pérez, José Antonio; Jiménez Morillo, N. T.; Rosa Arranz, José M. de la; Almendros Martín, Gonzalo; González-Vila, Francisco Javier

    2015-01-01

    © 2015 Elsevier B.V. Polyethylene is probably the most used plastic material in daily life and its accurate analysis is of importance. In this communication the chemical structure of polyethylenes is studied in detail using conventional analytical pyrolysis (Py-GC/MS), bulk stable isotopic analysis (IRMS) and pyrolysis compound specific stable isotopic analysis (Py-CSIA) to measure stable isotope proportions (δ13C, δ15N and δD) of polyethylene pyrolysis compounds. Polyethylene pyrolysis yield...

  17. Sulfur isotope ratio measurements by MC-ICPMS of boon or bane?

    Full text: The variation of the isotopic composition of sulfur is influenced by biological and anthropogenic activities. Thus it proved to be a suitable tracer in provenance studies of food and beverages. Nonetheless, mass bias and interferences hamper the accurate and precise determination of the isotopic composition. Different ICPMS instruments were investigated for their potential to assess sulfur isotope ratios for food provenance studies, and were applied to a variety of food matrices. (author)

  18. Stable isotopes labelled compounds

    The catalogue on stable isotopes labelled compounds offers deuterium, nitrogen-15, and multiply labelled compounds. It includes: (1) conditions of sale and delivery, (2) the application of stable isotopes, (3) technical information, (4) product specifications, and (5) the complete delivery programme

  19. (Carbon isotope fractionation inplants)

    O' Leary, M.H.

    1990-01-01

    The objectives of this research are: To develop a theoretical and experimental framework for understanding isotope fractionations in plants; and to develop methods for using this isotope fractionation for understanding the dynamics of CO{sub 2} fixation in plants. Progress is described.

  20. Maximum abundant isotopes correlation

    The neutron excess of the most abundant isotopes of the element shows an overall linear dependence upon the neutron number for nuclei between neutron closed shells. This maximum abundant isotopes correlation supports the arguments for a common history of the elements during nucleosynthesis. (Auth.)

  1. Detecting isotopic ratio outliers

    An alternative method is proposed for improving isotopic ratio estimates. This method mathematically models pulse-count data and uses iterative reweighted Poisson regression to estimate model parameters to calculate the isotopic ratios. This computer-oriented approach provides theoretically better methods than conventional techniques to establish error limits and to identify outliers. 6 refs., 3 figs., 3 tabs

  2. Principles of stable isotope distribution

    Criss, Robert E

    1999-01-01

    1. Abundance and Measurement of Stable Isotopes 1.1. Discovery of Isotopes 1.2. Nuclide Types, Abundances, and Atomic Weights 1.3. Properties and Fractionation of Isotopic Molecules 1.4. Material Balance Relationships 1.5. Mass Spectrometers 1.6. Notation and Standards 1.7. Summary 1.8. Problems References 2. Isotopic Exchange and Equilibrium Fractionation 2.1. Isotopic Exchange Reactions 2.2. Basic Equations 2.3. Molecular Models 2.4. Theory of Isotopic Fractionation 2.5. Temperature Dependence of Isotopic Fractionation Factors 2.6. Rule of the Mean 2.7. Isotopic Thermometers

  3. Isotopes in Greenland Precipitation

    Faber, Anne-Katrine

    Greenland ice cores offer a unique opportunity to investigate the climate system behaviour. The objective of this PhD project is to investigate isotope modelling of present- day conditions and conduct model-data comparison using Greenland ice cores. Thus this thesis investigates how the integration...... of model and data can be used to improve the understanding of climate changes. This is done through analysis of isotope modelling, observations and ice core measurements. This dissertation comprises three projects: (1) Modelling the isotopic response to changes in Arctic sea surface conditions, (2......) Constructing a new Greenland database of observations and present-day ice core measurements, and (3) Performance test of isotope-enabled CAM5 for Greenland. The recent decades of rapid Arctic sea ice decline are used as a basis for an observational-based model experiment using the isotope-enabled CAM model 3...

  4. A high efficiency ion source for Kr and Xe isotopic measurements

    A microwave plasma ion source shows considerable promise for generating large ion beams of noble gases for highly accurate isotopic analyses. Advantages include high ionization efficiency, operation without gas separation, and simplicity of the source. Measurements of the isotopic compositions of Kr and Xe from air indicate that ion beam stability and isobaric interferences do not pose major problems. 5 refs., 4 figs

  5. Improvement in the Plutonium Parameter Files of the FRAM Isotopic Analysis Code

    The isotopic analysis code Fixed-energy Response-function Analysis with Multiple efficiency (FRAM) employs user-editable parameter sets to analyze a broad range of sample types. This report presents new parameter files, based upon a new set of plutonium branding ratios, which give more accurate isotope results than the current parameter files that use FRAM

  6. Improvement in the Plutonium Parameter Files of the FRAM Isotopic Analysis Code

    D. T. Vo; T. E. Sampson

    2000-09-01

    The isotopic analysis code Fixed-energy Response-function Analysis with Multiple efficiency (FRAM) employs user-editable parameter sets to analyze a broad range of sample types. This report presents new parameter files, based upon a new set of plutonium branding ratios, which give more accurate isotope results than the current parameter files that use FRAM.

  7. Calculation of isotopic mass and energy production by a matrix operator method

    The Volterra method of the multiplicative integral is used to determine the isotopic density, mass, and energy production in linear systems. The solution method, assumptions, and limitations are discussed. The method allows a rapid accurate calculation of the change in isotopic density, mass, and energy production independent of the magnitude of the time steps, production or decay rates, or flux levels

  8. Isotopic Effects in Nuclear Fragmentation and GCR Transport Problems

    Cucinotta, Francis A.

    2002-01-01

    Improving the accuracy of the galactic cosmic ray (GCR) environment and transport models is an important goal in preparing for studies of the projected risks and the efficiency of potential mitigations methods for space exploration. In this paper we consider the effects of the isotopic composition of the primary cosmic rays and the isotopic dependence of nuclear fragmentation cross sections on GCR transport models. Measurements are used to describe the isotopic composition of the GCR including their modulation throughout the solar cycle. The quantum multiple-scattering approach to nuclear fragmentation (QMSFRG) is used as the data base generator in order to accurately describe the odd-even effect in fragment production. Using the Badhwar and O'Neill GCR model, the QMSFRG model and the HZETRN transport code, the effects of the isotopic dependence of the primary GCR composition and on fragment production for transport problems is described for a complete GCR isotopic-grid. The principle finding of this study is that large errors ( 100%) will occur in the mass-flux spectra when comparing the complete isotopic-grid (141 ions) to a reduced isotopic-grid (59 ions), however less significant errors 30%) occur in the elemental-flux spectra. Because the full isotopic-grid is readily handled on small computer work-stations, it is recommended that they be used for future GCR studies.

  9. Long Range Aircraft Trajectory Prediction

    Magister, Tone

    2009-01-01

    The subject of the paper is the improvement of the aircraft future trajectory prediction accuracy for long-range airborne separation assurance. The strategic planning of safe aircraft flights and effective conflict avoidance tactics demand timely and accurate conflict detection based upon future four–dimensional airborne traffic situation prediction which is as accurate as each aircraft flight trajectory prediction. The improved kinematics model of aircraft relative flight considering flight ...

  10. Apparatus for use in predicting hydrocarbon potential of an earth formation underlying a body of water

    In a relatively quick, convenient and highly accurate technique for the determination of a carbonaceous gas, normally methane, contained in water samples collected at depth from a body of water overlying an earth formation to predict the hydrocarbon-containing potential of the earth formation, carbonaceous gaseous constituents liberated from the water are carried via an air stream to flow into and through an isotope trapping network where collection in microlitre amounts occurs. The isotope capture apparatus comprises a box-like structure formed from a series of panel members, front panel member intersecting the bottom panel member near the centre of the latter and carrying interconnected gas trapping and stripping sections, the structure also comprising a detachable lid connectable by means, for protection of sections. (author)

  11. Method for Accurately Calibrating a Spectrometer Using Broadband Light

    Simmons, Stephen; Youngquist, Robert

    2011-01-01

    A novel method has been developed for performing very fine calibration of a spectrometer. This process is particularly useful for modern miniature charge-coupled device (CCD) spectrometers where a typical factory wavelength calibration has been performed and a finer, more accurate calibration is desired. Typically, the factory calibration is done with a spectral line source that generates light at known wavelengths, allowing specific pixels in the CCD array to be assigned wavelength values. This method is good to about 1 nm across the spectrometer s wavelength range. This new method appears to be accurate to about 0.1 nm, a factor of ten improvement. White light is passed through an unbalanced Michelson interferometer, producing an optical signal with significant spectral variation. A simple theory can be developed to describe this spectral pattern, so by comparing the actual spectrometer output against this predicted pattern, errors in the wavelength assignment made by the spectrometer can be determined.

  12. The FLUKA code: An accurate simulation tool for particle therapy

    Battistoni, Giuseppe; Böhlen, Till T; Cerutti, Francesco; Chin, Mary Pik Wai; Dos Santos Augusto, Ricardo M; Ferrari, Alfredo; Garcia Ortega, Pablo; Kozlowska, Wioletta S; Magro, Giuseppe; Mairani, Andrea; Parodi, Katia; Sala, Paola R; Schoofs, Philippe; Tessonnier, Thomas; Vlachoudis, Vasilis

    2016-01-01

    Monte Carlo (MC) codes are increasingly spreading in the hadrontherapy community due to their detailed description of radiation transport and interaction with matter. The suitability of a MC code for application to hadrontherapy demands accurate and reliable physical models capable of handling all components of the expected radiation field. This becomes extremely important for correctly performing not only physical but also biologically-based dose calculations, especially in cases where ions heavier than protons are involved. In addition, accurate prediction of emerging secondary radiation is of utmost importance in innovative areas of research aiming at in-vivo treatment verification. This contribution will address the recent developments of the FLUKA MC code and its practical applications in this field. Refinements of the FLUKA nuclear models in the therapeutic energy interval lead to an improved description of the mixed radiation field as shown in the presented benchmarks against experimental data with bot...

  13. Hitting the moving target: modelling ontogenetic shifts with stable isotopes reveals the importance of isotopic turnover.

    Hertz, Eric; Trudel, Marc; El-Sabaawi, Rana; Tucker, Strahan; Dower, John F; Beacham, Terry D; Edwards, Andrew M; Mazumder, Asit

    2016-05-01

    Ontogenetic niche shifts are widely prevalent in nature and are important in shaping the structure and dynamics of ecosystems. Stable isotope analysis is a powerful tool to assess these shifts, with δ(15) N providing a measure of trophic level and δ(13) C a measure of energy source. Previous applications of stable isotopes to study ontogenetic niche shifts have not considered the appreciable time lag between diet and consumer tissue associated with isotopic turnover. These time lags introduce significant complexity into field studies of ontogenetic niche shifts. Juvenile Chinook salmon (Oncorhynchus tshawytscha) migrate from freshwater to marine ecosystems and shift their diet from feeding primarily on invertebrates to feeding primarily on fish. This dual ontogenetic habitat and diet shift, in addition to the long time lag associated with isotopic turnover, suggests that there is potential for a disconnect between the prey sources that juvenile salmon are consuming, and the inferred prey sources from stable isotopes. We developed a model that considered ontogenetic niche shifts and time lags associated with isotopic turnover, and compared this 'ontogeny' model to one that considered only isotopic turnover. We used a Bayesian framework to explicitly account for parameter uncertainty. Data showed overwhelming support for the ontogeny model relative to the isotopic turnover model. Estimated variables from best model fits indicate that the ontogeny model predicts a much greater reliance on fish prey than does the stomach content data. Overall, we found that this method of quantifying ontogenetic niche shifts effectively accounted for both isotopic turnover and ontogenetic diet shifts; a finding that could be widely applicable to a variety of systems. PMID:26880007

  14. Invariant Image Watermarking Using Accurate Zernike Moments

    Ismail A. Ismail

    2010-01-01

    Full Text Available problem statement: Digital image watermarking is the most popular method for image authentication, copyright protection and content description. Zernike moments are the most widely used moments in image processing and pattern recognition. The magnitudes of Zernike moments are rotation invariant so they can be used just as a watermark signal or be further modified to carry embedded data. The computed Zernike moments in Cartesian coordinate are not accurate due to geometrical and numerical error. Approach: In this study, we employed a robust image-watermarking algorithm using accurate Zernike moments. These moments are computed in polar coordinate, where both approximation and geometric errors are removed. Accurate Zernike moments are used in image watermarking and proved to be robust against different kind of geometric attacks. The performance of the proposed algorithm is evaluated using standard images. Results: Experimental results show that, accurate Zernike moments achieve higher degree of robustness than those approximated ones against rotation, scaling, flipping, shearing and affine transformation. Conclusion: By computing accurate Zernike moments, the embedded bits watermark can be extracted at low error rate.

  15. Rotational-isotopic symmetries

    In this note we submit a nonlocal (integral) generalization of the rotational-isotopic symmetries O-circumflex(3) introduced in preceding works for nonlinear and nonhamiltonian systems in local approximation. By recalling that the Lie-isotopic theory naturally admits nonlocal terms when all embedded in the isounit, while the conventional symplectic geometry is strictly local-differential, we introduce the notion of symplectic-isotopic two-forms, which are exact symplectic two-forms admitting a factorization into the Kronecker product of a canonical two-form time the isotopic element of an underlying Euclidean-isotopic space. Topological consistency is then achieved by embedding all nonlocal terms in the isounit of the iso-cotangent bundle, while keeping the local topology for the canonical part. In this way, we identify the symplectic-isotopic geometry as being the natural geometrical counterpart of the Lie-isotopic theory. The results are used for the introduction of the notion of Birkhoffian angular momentum, that is, the generalization of the conventional canonical angular momentum which is applicable to Birkhoffian systems with generally nonlinear, nonlocal and nonhamiltonian internal forces. The generators J (and the parameters θ) coincide with the conventional quantities. Nevertheless, the quantity J is defined on the underlying Euclidean-isotopic space, by therefore acquiring a generalized magnitude. The isocommutation rules and isoexponentiation of the Birkhoffian angular momentum are explicitly computed and shown to characterize the most general known nonlinear and nonlocal realization of the isorotational symmetry. The local isomorphisms between the infinitely possible isotopes O-circumflex(3) and the conventional symmetry O(3) is proved. Finally the isosymmetries O-circumflex(3) are used to characterize the conserved, total, Birkhoffian angular momentum of closed nonselfadjoint systems. (author). 4 refs

  16. Isotopically controlled semiconductors

    Haller, Eugene E.

    2006-06-19

    The following article is an edited transcript based on the Turnbull Lecture given by Eugene E. Haller at the 2005 Materials Research Society Fall Meeting in Boston on November 29, 2005. The David Turnbull Lectureship is awarded to recognize the career of a scientist who has made outstanding contributions to understanding materials phenomena and properties through research, writing, and lecturing, as exemplified by the life work of David Turnbull. Haller was named the 2005 David Turnbull Lecturer for his 'pioneering achievements and leadership in establishing the field of isotopically engineered semiconductors; for outstanding contributions to materials growth, doping and diffusion; and for excellence in lecturing, writing, and fostering international collaborations'. The scientific interest, increased availability, and technological promise of highly enriched isotopes have led to a sharp rise in the number of experimental and theoretical studies with isotopically controlled semiconductor crystals. This article reviews results obtained with isotopically controlled semiconductor bulk and thin-film heterostructures. Isotopic composition affects several properties such as phonon energies, band structure, and lattice constant in subtle, but, for their physical understanding, significant ways. Large isotope-related effects are observed for thermal conductivity in local vibrational modes of impurities and after neutron transmutation doping. Spectacularly sharp photoluminescence lines have been observed in ultrapure, isotopically enriched silicon crystals. Isotope multilayer structures are especially well suited for simultaneous self- and dopant-diffusion studies. The absence of any chemical, mechanical, or electrical driving forces makes possible the study of an ideal random-walk problem. Isotopically controlled semiconductors may find applications in quantum computing, nanoscience, and spintronics.

  17. Accurate method of modeling cluster scaling relations in modified gravity

    He, Jian-hua; Li, Baojiu

    2016-06-01

    We propose a new method to model cluster scaling relations in modified gravity. Using a suite of nonradiative hydrodynamical simulations, we show that the scaling relations of accumulated gas quantities, such as the Sunyaev-Zel'dovich effect (Compton-y parameter) and the x-ray Compton-y parameter, can be accurately predicted using the known results in the Λ CDM model with a precision of ˜3 % . This method provides a reliable way to analyze the gas physics in modified gravity using the less demanding and much more efficient pure cold dark matter simulations. Our results therefore have important theoretical and practical implications in constraining gravity using cluster surveys.

  18. Accurate studies on dissociation energies of diatomic molecules

    SUN; WeiGuo; FAN; QunChao

    2007-01-01

    The molecular dissociation energies of some electronic states of hydride and N2 molecules were studied using a parameter-free analytical formula suggested in this study and the algebraic method (AM) proposed recently. The results show that the accurate AM dissociation energies DeAM agree excellently with experimental dissociation energies Deexpt, and that the dissociation energy of an electronic state such as the 23△g state of 7Li2 whose experimental value is not available can be predicted using the new formula.

  19. Oxygen isotopes and lakes

    Leng, Melanie; Dean, Jonathan

    2014-01-01

    Isotopes are variations of a particular chemical element. It is all to do with the number of neutrons. Oxygen has two main isotopes: 18O which has 10 neutrons and 8 protons; and 16O which has 8 neutrons and 8 protons. Although these variants have a different number of neutrons (and therefore a different atomic mass), the number of protons remains the same, and they are still classed as the same element. Isotopes are analysed in terms of ratios such as 18O/16O which is shortened to δ18O (δ...

  20. Carbon isotope techniques

    This book is a hands-on introduction to using carbon isotope tracers in experimental biology and ecology. It is a bench-top reference with protocols for the study of plants, animals, and soils. The 11C, 12C, 13C, and 14C carbon isotopes are considered and standard techniques are described by established authors. The compilation includes the following features: specific, well-established, user-oriented techniques; carbon cycles in plants, animals, soils, air, and water; isotopes in ecological research; examples and sample calculations

  1. Nuclear quantum effects and kinetic isotope effects in enzyme reactions.

    Vardi-Kilshtain, Alexandra; Nitoker, Neta; Major, Dan Thomas

    2015-09-15

    Enzymes are extraordinarily effective catalysts evolved to perform well-defined and highly specific chemical transformations. Studying the nature of rate enhancements and the mechanistic strategies in enzymes is very important, both from a basic scientific point of view, as well as in order to improve rational design of biomimetics. Kinetic isotope effect (KIE) is a very important tool in the study of chemical reactions and has been used extensively in the field of enzymology. Theoretically, the prediction of KIEs in condensed phase environments such as enzymes is challenging due to the need to include nuclear quantum effects (NQEs). Herein we describe recent progress in our group in the development of multi-scale simulation methods for the calculation of NQEs and accurate computation of KIEs. We also describe their application to several enzyme systems. In particular we describe the use of combined quantum mechanics/molecular mechanics (QM/MM) methods in classical and quantum simulations. The development of various novel path-integral methods is reviewed. These methods are tailor suited to enzyme systems, where only a few degrees of freedom involved in the chemistry need to be quantized. The application of the hybrid QM/MM quantum-classical simulation approach to three case studies is presented. The first case involves the proton transfer in alanine racemase. The second case presented involves orotidine 5'-monophosphate decarboxylase where multidimensional free energy simulations together with kinetic isotope effects are combined in the study of the reaction mechanism. Finally, we discuss the proton transfer in nitroalkane oxidase, where the enzyme employs tunneling as a catalytic fine-tuning tool. PMID:25769515

  2. Nuclear polarizability of helium isotopes in atomic transitions

    Pachucki, K.; Moro, A. M.

    2006-01-01

    We estimate the nuclear polarizability correction to atomic transition frequencies in various helium isotopes. This effect is non-negligible for high precision tests of quantum electrodynamics or accurate determination of the nuclear charge radius from spectroscopic measurements in helium atoms and ions. In particular, it amounts to $28(3)$ kHz for 1S-2S transition in 4He+.

  3. Vibrational spectrum of CF4 isotopes in an algebraic model

    Joydeep Choudhury; Srinivasa Rao Karumuri; Nirmal Kumar Sarkar; Ramendu Bhattacharjee

    2009-11-01

    n this paper the stretching vibrational modes of CF4 isotopes are calculated up to first overtone using the one-dimensional vibron model for the first time. The model Hamiltonian so constructed seems to describe the C–F stretching modes accurately using a relatively small set of well-defined parameters.

  4. Isotopically controlled semiconductors

    Haller, E.E.

    2004-11-15

    A review of recent research involving isotopically controlled semiconductors is presented. Studies with isotopically enriched semiconductor structures experienced a dramatic expansion at the end of the Cold War when significant quantities of enriched isotopes of elements forming semiconductors became available for worldwide collaborations. Isotopes of an element differ in nuclear mass, may have different nuclear spins and undergo different nuclear reactions. Among the latter, the capture of thermal neutrons which can lead to neutron transmutation doping, can be considered the most important one for semiconductors. Experimental and theoretical research exploiting the differences in all the properties has been conducted and will be illustrated with selected examples. Manuel Cardona, the longtime editor-in-chief of Solid State Communications has been and continues to be one of the major contributors to this field of solid state physics and it is a great pleasure to dedicate this review to him.

  5. Method for isotope separation

    The inventor proposes a method for separating isotopes from gaseous compounds by selective excitation by means of laser beams for such cases where the reaction partners each consist of several isotopes. For example, separation of 235U and 238U in the form of UCl6 is mentioned with 35Cl and 37Cl existing in the natural composition of 76:24. According to the invention, after isolating the reaction product obtained in a way already known, the remaining fraction of the compound mixture is brought together with the reaction partner present in the natural isotope composition, in a heated flow path. Thereby by isotope exchange of the latter regeneration will take place, and the mixture can pass again through the separation plant in initial composition. (orig./PW)

  6. Isotope Production Facility (IPF)

    Federal Laboratory Consortium — The Los Alamos National Laboratory has produced radioactive isotopes for medicine and research since the mid 1970s, when targets were first irradiated using the 800...

  7. Calcium stable isotope geochemistry

    Gausonne, Nikolaus [Muenster Univ. (Germany). Inst. fuer Mineralogie; Schmitt, Anne-Desiree [Strasbourg Univ. (France). LHyGeS/EOST; Heuser, Alexander [Bonn Univ. (Germany). Steinmann-Inst. fuer Geologie, Mineralogie und Palaeontologie; Wombacher, Frank [Koeln Univ. (Germany). Inst. fuer Geologie und Mineralogie; Dietzel, Martin [Technische Univ. Graz (Austria). Inst. fuer Angewandte Geowissenschaften; Tipper, Edward [Cambridge Univ. (United Kingdom). Dept. of Earth Sciences; Schiller, Martin [Copenhagen Univ. (Denmark). Natural History Museum of Denmark

    2016-08-01

    This book provides an overview of the fundamentals and reference values for Ca stable isotope research, as well as current analytical methodologies including detailed instructions for sample preparation and isotope analysis. As such, it introduces readers to the different fields of application, including low-temperature mineral precipitation and biomineralisation, Earth surface processes and global cycling, high-temperature processes and cosmochemistry, and lastly human studies and biomedical applications. The current state of the art in these major areas is discussed, and open questions and possible future directions are identified. In terms of its depth and coverage, the current work extends and complements the previous reviews of Ca stable isotope geochemistry, addressing the needs of graduate students and advanced researchers who want to familiarize themselves with Ca stable isotope research.

  8. Accurate atomic data for industrial plasma applications

    Griesmann, U.; Bridges, J.M.; Roberts, J.R.; Wiese, W.L.; Fuhr, J.R. [National Inst. of Standards and Technology, Gaithersburg, MD (United States)

    1997-12-31

    Reliable branching fraction, transition probability and transition wavelength data for radiative dipole transitions of atoms and ions in plasma are important in many industrial applications. Optical plasma diagnostics and modeling of the radiation transport in electrical discharge plasmas (e.g. in electrical lighting) depend on accurate basic atomic data. NIST has an ongoing experimental research program to provide accurate atomic data for radiative transitions. The new NIST UV-vis-IR high resolution Fourier transform spectrometer has become an excellent tool for accurate and efficient measurements of numerous transition wavelengths and branching fractions in a wide wavelength range. Recently, the authors have also begun to employ photon counting techniques for very accurate measurements of branching fractions of weaker spectral lines with the intent to improve the overall accuracy for experimental branching fractions to better than 5%. They have now completed their studies of transition probabilities of Ne I and Ne II. The results agree well with recent calculations and for the first time provide reliable transition probabilities for many weak intercombination lines.

  9. More accurate picture of human body organs

    Computerized tomography and nucler magnetic resonance tomography (NMRT) are revolutionary contributions to radiodiagnosis because they allow to obtain a more accurate image of human body organs. The principles are described of both methods. Attention is mainly devoted to NMRT which has clinically only been used for three years. It does not burden the organism with ionizing radiation. (Ha)

  10. Analytical capabilities of RIMS: absolute sensitivity and isotopic analysis

    Resonance ionization mass spectrometry (RIMS) with thermal filament sources is becoming an established analytical technique. The results of recent isotope ratio measurements carried out on small (60 - 200ng) lutetium samples are presented. The sensitivity and selectivity of continuous wave (CW) laser RIMS allow the accurate determination of very large ratios (approx. 106) in real samples containing numerous isobaric interferences. In addition, high resolution optical spectra of lutetium isotopes have been generated using RIMS as a prelude to isotopically selective resonance ionization. Also, the results of two-color spectroscopic studies for isotope ratio measurements in technetium are presented. A large number of multiply-resonant sequences have been explored; however, the presence of Tc molecular species appears to limit the potential sensitivity of the measurement. (author)

  11. Isotopes as validation tools for global climate models

    Global Climate Models (GCMs) are the predominant tool with which we predict the future climate. In order that people can have confidence in such predictions, GCMs require validation. As almost every available item of meteorological data has been exploited in the construction and tuning of GCMs to date, independent validation is very difficult. This paper explores the use of isotopes as a novel and fully independent means of evaluating GCMs. The focus is the Amazon Basin which has a long history of isotope collection and analysis and also of climate modelling: both having been reported for over thirty years. Careful consideration of the results of GCM simulations of Amazonian deforestation and climate change suggests that the recent stable isotope record is more consistent with the predicted effects of greenhouse warming, possibly combined with forest removal, than with GCM predictions of the effects of deforestation alone

  12. Isotopes in everyday life

    Isotopes represent a tool which can do certain jobs better, easier, quicker, more simply and cheaper than competitive methods. Some measurements could not be done at all without the use of isotopes as there are no alternative methods available. A short review of these tools of science in their different fields is given: food and agriculture, human health applications, industry, hydrology, geology, geochemistry, geophysics and dating, environment, basic scientific research

  13. Canada's medical isotope strategy

    This paper details Canada's medical isotope strategy and the role of the Canadian Government in the security of the isotope supply chain. The government's role is to promote health and safety of Canadians, establish appropriate regulatory framework, allow the markets to work, facilitate international collaboration, fund high-risk early stage research and development, encourage private sector investment in innovation and support and respect environmental and non-proliferation goals.

  14. Separating isotopes by laser

    Isotope separation by laser radiation is proving a very promising method for obtaining large scale isotope production at low cost and is particularly relevant to the enrichment of 235U for the nuclear power industry. Various methods for laser separation, differing mainly in the way the selectively excited atoms or molecules are extracted, are discussed. The efficiency of the various methods, which is the controlling factor in determining their practical viability and some of the problems encountered are examined. (UK)

  15. Isotope toolbox turns 10

    Wenander, Fredrik; Riisager, Karsten

    2012-01-01

    REX-ISOLDE, one of CERN’s most compact accelerators, has just celebrated its 10th anniversary. The machine’s versatility provides radioactive ion beams across the range of nuclear isotopes.......REX-ISOLDE, one of CERN’s most compact accelerators, has just celebrated its 10th anniversary. The machine’s versatility provides radioactive ion beams across the range of nuclear isotopes....

  16. Isotopes in environmental research

    Radioactive and stable isotopes have long been considered a very efficient tool for studying physical and biological aspects of how the global ecosystem functions. Their applications in environmental research are numerous, embracing research at all levels. This article looks at only a few of the approaches to environmental problems that involve the use of isotopes. Special attention is given to studies of the Amazon Basin. Environmental isotopes are very efficient tools in water cycle studies. Tritium, a radioactive tracer, is especially useful in studying dynamics of water movement in different compartments of the hydrosphere, both on the local and global scales. Heavy stable isotopes of hydrogen and oxygen (deuterium and oxygen-18) provide information about steady-state characteristics of the water cycle. Isotope methods, some relatively new, have a major role in site-specific studies. Some indicative examples include: Studying turnover of organic matter. Changes in the carbon-13/carbon-12 isotopic ratio of organic matter were used to determine the respective contributions of organic carbon derived from forest and pasture. Studying biological nitrogen fixation. One of the ways nitrogen levels in soil can be maintained for productivity is by biological nitrogen fixation. Studying nitrogen availability and losses. The experimental use of nitrogen-15 is invaluable for defining losses of soil nitrogen to the atmosphere and to groundwater. Studies can similarly be done with stable and radioactive sulphur isotopes. This article indicates some potential uses of isotopes in environmental research. While the major problem of global climate change has not been specifically addressed here, the clearing of the Amazon forest, one focus of the IAEA's environmental programme, may have serious consequences for the global climate. These include substantial reduction of the amount of latent heat transported to the regions outside the tropics and acceleration of the greenhouse

  17. Radioactive isotopes are use wide in medicine

    The radioactive isotopes are used in medicine to view the status of an organ under different conditions; especially in the evolution of an organism after treatment of a cancer. In this process, three key areas have combined; first, the production of isotopes by developing of accelerators or reactors both linear accelerator and cyclotrons. Second, the use of suitable equipment such as PET (Positron emission tomography) for accurate scan of internal organs at physiological and biochemical level or molecular for diagnosis and effective treatment of diseases such as cancer. Currently, the trend has been to combine PET with other technologies such as CAT (computed axial tomographic) or SPECT (Single photon emission computer tomography). Third and finally, the development of molecules increasingly specific that have allowed to obtain several chemical compounds for different uses

  18. Radio-isotopic myocardial study

    The non invasive study of the myocardium with radio-isotopes is effected either with radio-elements labeling on recently infarcted myocardium, such as PYP Tc 99m, or after I.V. injection of Tl 201 extracted by normal myocardium or after I.V. injection of radio-element which study the myocardial metabolism. The fixation of PYP Tc 99m, bordering that of calcium, appears 24 hours after the onset of the myocardial infarction; then it reduces and disappears a week later; its persistency gives evidence of an evolution to ventricular anevrism. The relatively low sensitivity and specificity of this test should induce to reserve if for precise cases. 201 Tl realizes a map of the myocardial flow because this radio-isotope reflects with damping the variations of coronary flow. The scintigraphy is made either after stress test or after I.V. injection of dipyridamole, and the sensitivity and specificity of the test is better than electrocardiographic exercise stress test. The predictive value of the test for a patient highly depends of the prevalence of the coronary disease for this patient; however the results of Tl scintigraphy are far from an ideal test; quantitative or semi-quantitative analysis of the image compared to the analogical image seems to improve sensitivity for detection of coronary disease. After myocardial infarction, its best use is to detect a left anterior descending stenosis after posterior or inferior infarction. Among the possible radio-elements of myocardial metabolism, scintigraphy with fatty acids opens interesting prospects for the study of the myocardial clearance of the radio-isotope, that reflects the global or regional myocardial metabolism

  19. Isotope heated thermal batteries

    A deferred action thermal battery is described that includes a quantity of radioactive isotope normally positioned so that only a small part of the thermal energy generated by the isotope is received by the battery, but adapted, when the battery is rendered active, to be moved automatically to a position where a large part of the thermal energy is received. The battery may comprise a chamber containing its cells and a second chamber part of which is remote from the cells for normal storage of the isotope and part of which is adjacent to the cells; the isotope is moved to the latter part when the battery is activated. The cell chamber is preferably toroidal and surrounds the second portion of the isotope chamber. The isotope may be contained in a carriage held by a retaining means adapted for release when the battery is activated, resilient means then moving the carriage to the active position. The retaining means may be a wire that disintegrates on the passage of electric current, the current also igniting a combustible composition to activate the battery. The object is to provide thermal batteries having an extended life. (U.K.)

  20. Early report: Comparison of breath-hold MR excretory urography, Doppler ultrasound and isotope renography in evaluation of symptomatic hydronephrosis in pregnancy

    AIM: To compare assessment by MR excretory urography (MREU), Doppler ultrasound and isotope renography of women with symptomatic hydronephrosis in pregnancy and to define its cause. MATERIALS AND METHODS: Eleven women at 19-34 weeks of gestation were studied prospectively with gadolinium-enhanced breath-hold gradient echo MREU and transabdominal Doppler ultrasound compared with a 'gold standard' of isotope renography employing frusemide challenge. All studies were performed within 24 h, were reported independently in a blinded fashion and employed clearly defined criteria. Obstetric and infant outcomes were obtained. RESULTS: There were no adverse reactions to gadolinium administration in pregnancy and no adverse obstetric or infant outcomes. Three of the 11 women were unable to tolerate the complete MREU protocol. Ultrasound indices could not be used to predict ureteric obstruction as shown by isotope renography. MREU agreed with renographic findings in five of the six cases with obstruction and in two without obstruction. MREU directly demonstrated hydronephrosis to result from extrinsic compression of the ureter between the gravid uterus and iliopsoas muscle. CONCLUSION: MR excretory urography is a promising technique which affords equivalent functional and additional anatomical information to isotope renography. It is more accurate than Doppler ultrasound in the assessment of ureteric obstruction in pregnancy. Spencer, J. A. (2000)

  1. Early report: Comparison of breath-hold MR excretory urography, Doppler ultrasound and isotope renography in evaluation of symptomatic hydronephrosis in pregnancy

    Spencer, J.A.; Tomlinson, A.J.; Weston, M.J.; Lloyd, S.N

    2000-06-01

    AIM: To compare assessment by MR excretory urography (MREU), Doppler ultrasound and isotope renography of women with symptomatic hydronephrosis in pregnancy and to define its cause. MATERIALS AND METHODS: Eleven women at 19-34 weeks of gestation were studied prospectively with gadolinium-enhanced breath-hold gradient echo MREU and transabdominal Doppler ultrasound compared with a 'gold standard' of isotope renography employing frusemide challenge. All studies were performed within 24 h, were reported independently in a blinded fashion and employed clearly defined criteria. Obstetric and infant outcomes were obtained. RESULTS: There were no adverse reactions to gadolinium administration in pregnancy and no adverse obstetric or infant outcomes. Three of the 11 women were unable to tolerate the complete MREU protocol. Ultrasound indices could not be used to predict ureteric obstruction as shown by isotope renography. MREU agreed with renographic findings in five of the six cases with obstruction and in two without obstruction. MREU directly demonstrated hydronephrosis to result from extrinsic compression of the ureter between the gravid uterus and iliopsoas muscle. CONCLUSION: MR excretory urography is a promising technique which affords equivalent functional and additional anatomical information to isotope renography. It is more accurate than Doppler ultrasound in the assessment of ureteric obstruction in pregnancy. Spencer, J. A. (2000)

  2. Isotopes in Australian environmental analysis

    amount of surface water that can be utilised in a particular catchment, but that is not the case for groundwater, leading to tension amongst users in connected systems. Isotopes such as the stable and radioactive isotopes of water and carbon are particularly appropriate for the study of our dry landscape in its connected water systems, providing a clear method of determining the source of groundwater, and hence the extent of mixing of nearby surface water and the time frame for the mixing process. In particular, the stable isotopes 2H, 18O, and 13C provide a robust end-member analysis for the hydrographical separation of regional groundwater and any amount of river water which was replenished at a remote location; while the radioactive isotopes 3H and 14C are used to confirm the presence in groundwater of (isotopically modern) surface water, but also accurately determine the apparent rate of mixing at particular distances from the river. Isotope tracer techniques have been applied to study the fate, pathways and risks associated with contaminants and particulates in coastal aquatic systems. Examples include: (i) sand and sediment tracing in coasts and estuaries using radiotracers such as 192Ir labelled sand (MacMasters Beach, NSW) or neutron activatable tracers such as 115In (Homebush Bay, Sydney); (ii) biokinetics of environmental contaminants in aquatic and terrestrial systems have been investigated using radionuclides such as 109Cd, 65Zn and 210Pb; (iii) tracing of sewage effluent from Australian coastal outfalls undertaken using radioisotope tracers such as 198Au and tritiated water; and (iv) groundwater dynamics under tidal forcing using a short-lived radioisotope tracer 82Br to track groundwater movement in three dimensions (Hat Head, NSW). Accelerator Mass Spectrometry is still the only technique able to determine extremely low concentrations (-12) of long- lived radioisotopes in small (mg) environmental samples. In Australia, radiocarbon dating is used for the

  3. Can blind persons accurately assess body size from the voice?

    Pisanski, Katarzyna; Oleszkiewicz, Anna; Sorokowska, Agnieszka

    2016-04-01

    Vocal tract resonances provide reliable information about a speaker's body size that human listeners use for biosocial judgements as well as speech recognition. Although humans can accurately assess men's relative body size from the voice alone, how this ability is acquired remains unknown. In this study, we test the prediction that accurate voice-based size estimation is possible without prior audiovisual experience linking low frequencies to large bodies. Ninety-one healthy congenitally or early blind, late blind and sighted adults (aged 20-65) participated in the study. On the basis of vowel sounds alone, participants assessed the relative body sizes of male pairs of varying heights. Accuracy of voice-based body size assessments significantly exceeded chance and did not differ among participants who were sighted, or congenitally blind or who had lost their sight later in life. Accuracy increased significantly with relative differences in physical height between men, suggesting that both blind and sighted participants used reliable vocal cues to size (i.e. vocal tract resonances). Our findings demonstrate that prior visual experience is not necessary for accurate body size estimation. This capacity, integral to both nonverbal communication and speech perception, may be present at birth or may generalize from broader cross-modal correspondences. PMID:27095264

  4. New approaches to paleothermometry from isotopes in precipitation

    Steig, E. J.

    2015-12-01

    Water isotope ratios in precipitation have been used as paleothermometers for at least 50 years. Most temperature reconstructions using isotope ratios rely on the empirical observation of a correlation between isotope ratios and temperature. While this approach is supported by theoretical considerations, it is nevertheless inherently imprecise because the correlation arises from myriad processes in the atmosphere that cannot be direclty quantified. In this talk, I will discuss two major innovations in the use of isotope ratios to obtain paleotemperature from ice cores. First, the measurement of very high resolution isotope records allows for the determination of the diffusion length (the amount of isotope diffusion that has occurred), which is strongly dependent on temperature. Second, the novel measurement of the third naturally occuring isotope of oxygen -- oxygen 17 -- allows the measurement of the oxygen-17 excess, which provides new constraints temperature because it depends strongly on the temperature-dependent supersaturation. Both these approaches have a stronger theoretical foundation than the tradiational δ18O method, and have the potential to be both more accurate and precise.

  5. Zinc isotope anomalies in Allende meteorite inclusions

    The isotopic compositions of Zn, Cr, Ti, and Ca have been measured in a number of CAIs from the Allende meteorite. The aim was to test astrophysical models which predict large excesses of Zn-66 to accompany excesses in the neutron-rich isotopes of Ca, Ti, Cr, and Ni. Some of the CAIs show clearly resolved but small excesses for Zn-66 which are at least an order of magnitude smaller than predicted. This result may simply reflect the volatility and chemical behavior of Zn as compared to the other (more refractory) anomalous elements found in these samples. Alternatively, revision of parameters and assumptions used for the model calculations may be required. 34 refs

  6. The economic value of accurate wind power forecasting to utilities

    Watson, S.J. [Rutherford Appleton Lab., Oxfordshire (United Kingdom); Giebel, G.; Joensen, A. [Risoe National Lab., Dept. of Wind Energy and Atmospheric Physics, Roskilde (Denmark)

    1999-03-01

    With increasing penetrations of wind power, the need for accurate forecasting is becoming ever more important. Wind power is by its very nature intermittent. For utility schedulers this presents its own problems particularly when the penetration of wind power capacity in a grid reaches a significant level (>20%). However, using accurate forecasts of wind power at wind farm sites, schedulers are able to plan the operation of conventional power capacity to accommodate the fluctuating demands of consumers and wind farm output. The results of a study to assess the value of forecasting at several potential wind farm sites in the UK and in the US state of Iowa using the Reading University/Rutherford Appleton Laboratory National Grid Model (NGM) are presented. The results are assessed for different types of wind power forecasting, namely: persistence, optimised numerical weather prediction or perfect forecasting. In particular, it will shown how the NGM has been used to assess the value of numerical weather prediction forecasts from the Danish Meteorological Institute model, HIRLAM, and the US Nested Grid Model, which have been `site tailored` by the use of the linearized flow model WA{sup s}P and by various Model output Statistics (MOS) and autoregressive techniques. (au)

  7. Downstream prediction using a nonlinear prediction method

    Adenan, N. H.; Noorani, M. S. M.

    2013-11-01

    The estimation of river flow is significantly related to the impact of urban hydrology, as this could provide information to solve important problems, such as flooding downstream. The nonlinear prediction method has been employed for analysis of four years of daily river flow data for the Langat River at Kajang, Malaysia, which is located in a downstream area. The nonlinear prediction method involves two steps; namely, the reconstruction of phase space and prediction. The reconstruction of phase space involves reconstruction from a single variable to the m-dimensional phase space in which the dimension m is based on optimal values from two methods: the correlation dimension method (Model I) and false nearest neighbour(s) (Model II). The selection of an appropriate method for selecting a combination of preliminary parameters, such as m, is important to provide an accurate prediction. From our investigation, we gather that via manipulation of the appropriate parameters for the reconstruction of the phase space, Model II provides better prediction results. In particular, we have used Model II together with the local linear prediction method to achieve the prediction results for the downstream area with a high correlation coefficient. In summary, the results show that Langat River in Kajang is chaotic, and, therefore, predictable using the nonlinear prediction method. Thus, the analysis and prediction of river flow in this area can provide river flow information to the proper authorities for the construction of flood control, particularly for the downstream area.

  8. Programming Useful Life Prediction (PULP) Project

    National Aeronautics and Space Administration — Accurately predicting Remaining Useful Life (RUL) provides significant benefits—it increases safety and reduces financial and labor resource requirements....

  9. New isotope {sup 265}Bh

    Gan, Z.G.; Guo, J.S.; Wu, X.L.; Qin, Z.; Fan, H.M.; Lei, X.G.; Liu, H.Y.; Guo, B.; Xu, H.G.; Chen, R.F.; Dong, C.F.; Zhang, F.M.; Wang, H.L.; Xie, C.Y.; Feng, Z.Q.; Zhen, Y.; Song, L.T.; Luo, P.; Xu, H.S.; Zhou, X.H. [Institute of Modern Physics, Chinese Academy of Sciences, 730000, Lanzhou (China); Jin, G.M.; Ren, Zhongzhou

    2004-06-01

    A new isotope {sup 265}Bh was produced and identified at the Sector Focus Cyclotron of the Heavy Ion Research Facility in Lanzhou. This experiment was performed via the reaction of an {sup 243}Am target with 168 MeV {sup 26}Mg ions. Identification was made by observation of correlated {alpha} -particle decays between the new isotope {sup 265}Bh and its {sup 261}Db and {sup 257}Lr daughter nuclei using a set of rotating-wheels system. A total of 8 correlated decay events of {sup 265}Bh and 4 decay events of {sup 264}Bh were observed. {sup 265}Bh decays with a 0.94 {sub -0.31}{sup +} {sup 0.70} s half-life by emission of {alpha}-particles with an average energy of 9.24 {+-}0.05 MeV. The half-life and {alpha} decay energy of {sup 265}Bh from this experiment are in agreement with theoretical predictions. (orig.)

  10. Highly accurate measurements of the spontaneous fission half-life of 240,242Pu

    Salvador-Castiñeira, P.; Bryś, T.; Eykens, R.; Hambsch, F.-J.; Moens, A.; Oberstedt, S.; Sibbens, G.; Vanleeuw, D.; Vidali, M.; Pretel, C.

    2013-12-01

    Fast spectrum neutron-induced fission cross-section data for transuranic isotopes are of special demand from the nuclear data community. In particular highly accurate data are needed for the new generation IV nuclear applications. The aim is to obtain precise neutron-induced fission cross sections for 240Pu and 242Pu. To do so, accurate data on spontaneous fission half-lives must be available. Also, minimizing uncertainties in the detector efficiency is a key point. We studied both isotopes by means of a twin Frisch-grid ionization chamber with the goal of improving the present data on the neutron-induced fission cross section. For the two plutonium isotopes the high α-particle decay rates pose a particular problem to experiments due to piling-up events in the counting gas. Argon methane and methane were employed as counting gases, the latter showed considerable improvement in signal generation due to its higher drift velocity. The detection efficiency for both samples was determined, and improved spontaneous fission half-lives were obtained with very low statistical uncertainty (0.13% for 240Pu and 0.04% for 242Pu): for 240Pu, T1/2,SF=1.165×1011 yr (1.1%), and for 242Pu, T1/2,SF=6.74×1010 yr (1.3%). Systematic uncertainties are due to sample mass (0.4% for 240Pu and 0.9% for 242Pu) and efficiency (1%).

  11. Fast and accurate estimation for astrophysical problems in large databases

    Richards, Joseph W.

    2010-10-01

    A recent flood of astronomical data has created much demand for sophisticated statistical and machine learning tools that can rapidly draw accurate inferences from large databases of high-dimensional data. In this Ph.D. thesis, methods for statistical inference in such databases will be proposed, studied, and applied to real data. I use methods for low-dimensional parametrization of complex, high-dimensional data that are based on the notion of preserving the connectivity of data points in the context of a Markov random walk over the data set. I show how this simple parameterization of data can be exploited to: define appropriate prototypes for use in complex mixture models, determine data-driven eigenfunctions for accurate nonparametric regression, and find a set of suitable features to use in a statistical classifier. In this thesis, methods for each of these tasks are built up from simple principles, compared to existing methods in the literature, and applied to data from astronomical all-sky surveys. I examine several important problems in astrophysics, such as estimation of star formation history parameters for galaxies, prediction of redshifts of galaxies using photometric data, and classification of different types of supernovae based on their photometric light curves. Fast methods for high-dimensional data analysis are crucial in each of these problems because they all involve the analysis of complicated high-dimensional data in large, all-sky surveys. Specifically, I estimate the star formation history parameters for the nearly 800,000 galaxies in the Sloan Digital Sky Survey (SDSS) Data Release 7 spectroscopic catalog, determine redshifts for over 300,000 galaxies in the SDSS photometric catalog, and estimate the types of 20,000 supernovae as part of the Supernova Photometric Classification Challenge. Accurate predictions and classifications are imperative in each of these examples because these estimates are utilized in broader inference problems

  12. Position-Specific and Clumped Stable Isotope Studies: Comparison of the Urey and Path-Integral Approaches for Carbon Dioxide, Nitrous Oxide, Methane, and Propane

    Webb, Michael A.; Miller, Thomas F.

    2013-01-01

    We combine path-integral Monte Carlo methods with high-quality potential energy surfaces to compute equilibrium isotope effects in a variety of systems relevant to ‘clumped’ isotope analysis and isotope geochemistry, including CO_2, N_2O, methane, and propane. Through a systematic study of heavy-atom isotope-exchange reactions, we quantify and analyze errors that arise in the widely used Urey model for predicting equilibrium constants of isotope-exchange reactions using reduced partition func...

  13. Test of the standard model at low energy: accurate measurements of the branching rates of 62Ga; accurate measurements of the half-life of 38Ca

    Precise measurements of Fermi superallowed 0+ → 0+ β decays provide a powerful tool to study the weak interaction properties in the framework of the Standard Model (SM). Collectively, the comparative half-lives (ft) of these transitions allow a sensitive probe of the CVC (Conserved Vector Current) hypothesis and contribute to the most demanding test of the unitarity of the quarks-mixing CKM matrix top-row, by providing, so far, the most accurate determination of its dominant element (Vud). Until recently, an apparent departure from unity enhanced a doubt on the validity of the minimal SM and thus stimulated a considerable effort in order to extend the study to other Fermi emitters available. The 62Ga and 38Ca are among key nuclei to achieve these precision tests and verify the reliability of the corrections applied to the experimental ft-values. The 62Ga β-decay was investigated at the IGISOL separator, with an experimental setup composed of 3 EUROBALL Clovers for γ-ray detection. Very weak intensity (62Zn. The newly established analog branching-ratio (B.RA equals 99.893(24) %) was used to compute the universal Ft-value (62Ga). The latter turned out to be in good agreement with the 12 well-known cases. Compatibility between the upper limit set here on the term (δIM) and the theoretical prediction suggests that the isospin-symmetry-breaking correction is indeed large for the heavy (A ≥ 62) β-emitters. The study of the 38Ca decay was performed at the CERN-ISOLDE facility. Injection of fluorine into the ion source, in order to chemically select the isotopes of interest, assisted by the REXTRAP Penning trap facility and a time-of-flight analysis, enabled us to eliminate efficiently the troublesome 38mK. For the first time, the 38Ca half-life is measured with a highly purified radioactive sample. The preliminary result obtained, T1/2(38Ca) 445.8(10) ms, improves the precision on the half-life as determined from previous measurements by a factor close to 10

  14. Measured and calculated isotopes for a gadolinia lead test assembly

    The US Department of Energy, Duke Power Company, and the B and W Fuel Company participated in an extended burnup project to develop, irradiate, and examine an advanced fuel assembly design for pressurized water reactors. The assembly uses a urania-gadolinia (UO2-Gd2O3) burnable absorber fuel mixture along with other fuel performance and design features that enhance uranium utilization. Previous milestones in the gadolinia development of the extended burnup project include development and verification of a neutronics model, measurement of materials properties of gadolinia fuel, and a successful gadolinia lead test assembly (LTA) program. One LTA was discharged as planned after one cycle, four LTAs continued for two more cycles, and one LTA of these four underwent a fourth cycle and reached 58,310 MWd/ton U assembly-average burnup, a world record at the time. Hot-cell destructive examination of gadolinia and non-gadolinia fuel rods from the single-cycle LTA (406.2 effective full-power days irradiation) has been completed. The comparison of measured and calculated isotopics for this LTA is the subject of this paper. A comparison of measured and calculated power distributions is also given, because accurate prediction of core performance during power production is ultimately the most important test of a calculational model

  15. How Accurate is inv(A)*b?

    Druinsky, Alex

    2012-01-01

    Several widely-used textbooks lead the reader to believe that solving a linear system of equations Ax = b by multiplying the vector b by a computed inverse inv(A) is inaccurate. Virtually all other textbooks on numerical analysis and numerical linear algebra advise against using computed inverses without stating whether this is accurate or not. In fact, under reasonable assumptions on how the inverse is computed, x = inv(A)*b is as accurate as the solution computed by the best backward-stable solvers. This fact is not new, but obviously obscure. We review the literature on the accuracy of this computation and present a self-contained numerical analysis of it.

  16. Accurate guitar tuning by cochlear implant musicians.

    Thomas Lu

    Full Text Available Modern cochlear implant (CI users understand speech but find difficulty in music appreciation due to poor pitch perception. Still, some deaf musicians continue to perform with their CI. Here we show unexpected results that CI musicians can reliably tune a guitar by CI alone and, under controlled conditions, match simultaneously presented tones to <0.5 Hz. One subject had normal contralateral hearing and produced more accurate tuning with CI than his normal ear. To understand these counterintuitive findings, we presented tones sequentially and found that tuning error was larger at ∼ 30 Hz for both subjects. A third subject, a non-musician CI user with normal contralateral hearing, showed similar trends in performance between CI and normal hearing ears but with less precision. This difference, along with electric analysis, showed that accurate tuning was achieved by listening to beats rather than discriminating pitch, effectively turning a spectral task into a temporal discrimination task.

  17. Accurate guitar tuning by cochlear implant musicians.

    Lu, Thomas; Huang, Juan; Zeng, Fan-Gang

    2014-01-01

    Modern cochlear implant (CI) users understand speech but find difficulty in music appreciation due to poor pitch perception. Still, some deaf musicians continue to perform with their CI. Here we show unexpected results that CI musicians can reliably tune a guitar by CI alone and, under controlled conditions, match simultaneously presented tones to <0.5 Hz. One subject had normal contralateral hearing and produced more accurate tuning with CI than his normal ear. To understand these counterintuitive findings, we presented tones sequentially and found that tuning error was larger at ∼ 30 Hz for both subjects. A third subject, a non-musician CI user with normal contralateral hearing, showed similar trends in performance between CI and normal hearing ears but with less precision. This difference, along with electric analysis, showed that accurate tuning was achieved by listening to beats rather than discriminating pitch, effectively turning a spectral task into a temporal discrimination task. PMID:24651081

  18. Silicon isotopes in angrites and volatile loss in planetesimals.

    Pringle, Emily A; Moynier, Frédéric; Savage, Paul S; Badro, James; Barrat, Jean-Alix

    2014-12-01

    Inner solar system bodies, including the Earth, Moon, and asteroids, are depleted in volatile elements relative to chondrites. Hypotheses for this volatile element depletion include incomplete condensation from the solar nebula and volatile loss during energetic impacts. These processes are expected to each produce characteristic stable isotope signatures. However, processes of planetary differentiation may also modify the isotopic composition of geochemical reservoirs. Angrites are rare meteorites that crystallized only a few million years after calcium-aluminum-rich inclusions and exhibit extreme depletions in volatile elements relative to chondrites, making them ideal samples with which to study volatile element depletion in the early solar system. Here we present high-precision Si isotope data that show angrites are enriched in the heavy isotopes of Si relative to chondritic meteorites by 50-100 ppm/amu. Silicon is sufficiently volatile such that it may be isotopically fractionated during incomplete condensation or evaporative mass loss, but theoretical calculations and experimental results also predict isotope fractionation under specific conditions of metal-silicate differentiation. We show that the Si isotope composition of angrites cannot be explained by any plausible core formation scenario, but rather reflects isotope fractionation during impact-induced evaporation. Our results indicate planetesimals initially formed from volatile-rich material and were subsequently depleted in volatile elements during accretion. PMID:25404309

  19. A Review of Mg Isotope Analytical Methods by MC-ICP-MS

    Yajun An; Fang Huang

    2014-01-01

    Application of multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS) has led to big breakthrough of analytical methods for metal stable isotopes, resulting in rapid progresses in non-traditional stable isotope geochemistry. As a new geological tracer, Mg isotopes have been widely applied in studies of almost all important disciplines of geochemistry. High precision Mg isotope data measured by MC-ICP-MS are now available with precision about 0.05‰ amu-1 (2SD) or better. Because mass bias caused by chemical procedure and instrument can easily cause significant analytical error, it is still a challenge to obtain accurate Mg isotope data for natural samples. In this paper, we systematically review the development of analytical technique of Mg isotopes, with a detailed description of a series of important techniques used in the measurement process, including calibration of instrumental mass-bias, chemical purification process, matrix effect, and pitfalls for high precision isotope analyses. We compare standard data from different labs and establish a guideline for Mg iso-tope analysis procedure. Additionally, we briefly discuss the behaviors of Mg isotopes during geological processes including equilibrium and kinetic Mg isotope fractionations, such as magma differentiation, chemical and thermal diffusion, and continental weathering. Finally, we propose some future prospects for Mg isotope geochemistry in both high and low temperature geological processes.

  20. Accurate Finite Difference Methods for Option Pricing

    Persson, Jonas

    2006-01-01

    Stock options are priced numerically using space- and time-adaptive finite difference methods. European options on one and several underlying assets are considered. These are priced with adaptive numerical algorithms including a second order method and a more accurate method. For American options we use the adaptive technique to price options on one stock with and without stochastic volatility. In all these methods emphasis is put on the control of errors to fulfill predefined tolerance level...

  1. Accurate, reproducible measurement of blood pressure.

    Campbell, N. R.; Chockalingam, A; Fodor, J. G.; McKay, D. W.

    1990-01-01

    The diagnosis of mild hypertension and the treatment of hypertension require accurate measurement of blood pressure. Blood pressure readings are altered by various factors that influence the patient, the techniques used and the accuracy of the sphygmomanometer. The variability of readings can be reduced if informed patients prepare in advance by emptying their bladder and bowel, by avoiding over-the-counter vasoactive drugs the day of measurement and by avoiding exposure to cold, caffeine con...

  2. Accurate variational forms for multiskyrmion configurations

    Jackson, A.D.; Weiss, C.; Wirzba, A.; Lande, A.

    1989-04-17

    Simple variational forms are suggested for the fields of a single skyrmion on a hypersphere, S/sub 3/(L), and of a face-centered cubic array of skyrmions in flat space, R/sub 3/. The resulting energies are accurate at the level of 0.2%. These approximate field configurations provide a useful alternative to brute-force solutions of the corresponding Euler equations.

  3. Efficient Accurate Context-Sensitive Anomaly Detection

    2007-01-01

    For program behavior-based anomaly detection, the only way to ensure accurate monitoring is to construct an efficient and precise program behavior model. A new program behavior-based anomaly detection model,called combined pushdown automaton (CPDA) model was proposed, which is based on static binary executable analysis. The CPDA model incorporates the optimized call stack walk and code instrumentation technique to gain complete context information. Thereby the proposed method can detect more attacks, while retaining good performance.

  4. Towards accurate modeling of moving contact lines

    Holmgren, Hanna

    2015-01-01

    The present thesis treats the numerical simulation of immiscible incompressible two-phase flows with moving contact lines. The conventional Navier–Stokes equations combined with a no-slip boundary condition leads to a non-integrable stress singularity at the contact line. The singularity in the model can be avoided by allowing the contact line to slip. Implementing slip conditions in an accurate way is not straight-forward and different regularization techniques exist where ad-hoc procedures ...

  5. Accurate phase-shift velocimetry in rock

    Shukla, Matsyendra Nath; Vallatos, Antoine; Phoenix, Vernon R.; Holmes, William M.

    2016-06-01

    Spatially resolved Pulsed Field Gradient (PFG) velocimetry techniques can provide precious information concerning flow through opaque systems, including rocks. This velocimetry data is used to enhance flow models in a wide range of systems, from oil behaviour in reservoir rocks to contaminant transport in aquifers. Phase-shift velocimetry is the fastest way to produce velocity maps but critical issues have been reported when studying flow through rocks and porous media, leading to inaccurate results. Combining PFG measurements for flow through Bentheimer sandstone with simulations, we demonstrate that asymmetries in the molecular displacement distributions within each voxel are the main source of phase-shift velocimetry errors. We show that when flow-related average molecular displacements are negligible compared to self-diffusion ones, symmetric displacement distributions can be obtained while phase measurement noise is minimised. We elaborate a complete method for the production of accurate phase-shift velocimetry maps in rocks and low porosity media and demonstrate its validity for a range of flow rates. This development of accurate phase-shift velocimetry now enables more rapid and accurate velocity analysis, potentially helping to inform both industrial applications and theoretical models.

  6. Predicting hydrocarbon potential of an earth formation underlying water

    A method for the on-site collection and examination of small concentrations of a carbonaceous gas, e.g. methane, dissolved in a body of water overlying an earth formation to predict hydrocarbon potential of the earth formation under the body of water, the formation being a source of carbonaceous gas, comprises at a known geographic location sampling the water at a selected flow rate and at a selected depth; continuously vacuum separating the water into liquid and gas phases; separating a selected carbonaceous gas from interfering gas species in the presence of an air carrier vented to atmosphere at a known flow rate; and quantitatively oxidizing the selected gas and then cryogenically trapping an oxidant thereof in the presence of said air carrier to provide for an accurate isotopic examination. (author)

  7. High Frequency QRS ECG Accurately Detects Cardiomyopathy

    Schlegel, Todd T.; Arenare, Brian; Poulin, Gregory; Moser, Daniel R.; Delgado, Reynolds

    2005-01-01

    High frequency (HF, 150-250 Hz) analysis over the entire QRS interval of the ECG is more sensitive than conventional ECG for detecting myocardial ischemia. However, the accuracy of HF QRS ECG for detecting cardiomyopathy is unknown. We obtained simultaneous resting conventional and HF QRS 12-lead ECGs in 66 patients with cardiomyopathy (EF = 23.2 plus or minus 6.l%, mean plus or minus SD) and in 66 age- and gender-matched healthy controls using PC-based ECG software recently developed at NASA. The single most accurate ECG parameter for detecting cardiomyopathy was an HF QRS morphological score that takes into consideration the total number and severity of reduced amplitude zones (RAZs) present plus the clustering of RAZs together in contiguous leads. This RAZ score had an area under the receiver operator curve (ROC) of 0.91, and was 88% sensitive, 82% specific and 85% accurate for identifying cardiomyopathy at optimum score cut-off of 140 points. Although conventional ECG parameters such as the QRS and QTc intervals were also significantly longer in patients than controls (P less than 0.001, BBBs excluded), these conventional parameters were less accurate (area under the ROC = 0.77 and 0.77, respectively) than HF QRS morphological parameters for identifying underlying cardiomyopathy. The total amplitude of the HF QRS complexes, as measured by summed root mean square voltages (RMSVs), also differed between patients and controls (33.8 plus or minus 11.5 vs. 41.5 plus or minus 13.6 mV, respectively, P less than 0.003), but this parameter was even less accurate in distinguishing the two groups (area under ROC = 0.67) than the HF QRS morphologic and conventional ECG parameters. Diagnostic accuracy was optimal (86%) when the RAZ score from the HF QRS ECG and the QTc interval from the conventional ECG were used simultaneously with cut-offs of greater than or equal to 40 points and greater than or equal to 445 ms, respectively. In conclusion 12-lead HF QRS ECG employing

  8. Transportation of medical isotopes

    A Draft Technical Information Document (HNF-1855) is being prepared to evaluate proposed interim tritium and medical isotope production at the Fast Flux Test Facility (FFTF). This assessment examines the potential health and safety impacts of transportation operations associated with the production of medical isotopes. Incident-free and accidental impacts are assessed using bounding source terms for the shipment of nonradiological target materials to the Hanford Site, the shipment of irradiated targets from the FFTF to the 325 Building, and the shipment of medical isotope products from the 325 Building to medical distributors. The health and safety consequences to workers and the public from the incident-free transportation of targets and isotope products would be within acceptable levels. For transportation accidents, risks to works and the public also would be within acceptable levels. This assessment is based on best information available at this time. As the medical isotope program matures, this analysis will be revised, if necessary, to support development of a final revision to the Technical Information Document

  9. Separation of sulfur isotopes

    DeWitt, Robert; Jepson, Bernhart E.; Schwind, Roger A.

    1976-06-22

    Sulfur isotopes are continuously separated and enriched using a closed loop reflux system wherein sulfur dioxide (SO.sub.2) is reacted with sodium hydroxide (NaOH) or the like to form sodium hydrogen sulfite (NaHSO.sub.3). Heavier sulfur isotopes are preferentially attracted to the NaHSO.sub.3, and subsequently reacted with sulfuric acid (H.sub.2 SO.sub.4) forming sodium hydrogen sulfate (NaHSO.sub.4) and SO.sub.2 gas which contains increased concentrations of the heavier sulfur isotopes. This heavy isotope enriched SO.sub.2 gas is subsequently separated and the NaHSO.sub.4 is reacted with NaOH to form sodium sulfate (Na.sub.2 SO.sub.4) which is subsequently decomposed in an electrodialysis unit to form the NaOH and H.sub.2 SO.sub.4 components which are used in the aforesaid reactions thereby effecting sulfur isotope separation and enrichment without objectionable loss of feed materials.

  10. Unbiased isotope equilibrium factors from partial isotope exchange experiments in 3-exchange site systems

    Agrinier, Pierre; Javoy, Marc

    2016-09-01

    Two methods are available in order to evaluate the equilibrium isotope fractionation factors between exchange sites or phases from partial isotope exchange experiments. The first one developed by Northrop and Clayton (1966) is designed for isotope exchanges between two exchange sites (hereafter, the N&C method), the second one from Zheng et al. (1994) is a refinement of the first one to account for a third isotope exchanging site (hereafter, the Z method). In this paper, we use a simple model of isotope kinetic exchange for a 3-exchange site system (such as hydroxysilicates where oxygen occurs as OH and non-OH groups like in muscovite, chlorite, serpentine, or water or calcite) to explore the behavior of the N&C and Z methods. We show that these two methods lead to significant biases that cannot be detected with the usual graphical tests proposed by the authors. Our model shows that biases originate because isotopes are fractionated between all these exchanging sites. Actually, we point out that the variable mobility (or exchangeability) of isotopes in and between the exchange sites only controls the amplitude of the bias, but is not essential to the production of this bias as previously suggested. Setting a priori two of the three exchange sites at isotopic equilibrium remove the bias and thus is required for future partial exchange experiments to produce accurate and unbiased extrapolated equilibrium fractionation factors. Our modeling applied to published partial oxygen isotope exchange experiments for 3-exchange site systems (the muscovite-calcite (Chacko et al., 1996), the chlorite-water (Cole and Ripley, 1998) and the serpentine-water (Saccocia et al., 2009)) shows that the extrapolated equilibrium fractionation factors (reported as 1000 ln(α)) using either the N&C or the Z methods lead to bias that may reach several δ per mil in a few cases. These problematic cases, may be because experiments were conducted at low temperature and did not reach high

  11. Intrinsic and Synthetic Stable Isotope Marking of Tsetse Flies

    Hood-Nowotny, Rebecca; Watzka, Margarete; Mayr, Leo; Mekonnen, Solomon; Kapitano, Berisha; Parker, Andrew

    2011-01-01

    The sterile insect technique has been successfully used to eliminate tsetse populations in a number of programs. Program monitoring in the field relies on the ability to accurately differentiate released sterile insects from wild insects so that estimates can be made of the ratio of sterile males to wild males. Typically, released flies are marked with a dye, which is not always reliable. The difference in isotopic signatures between wild and factory-reared populations could be a reliable and intrinsic secondary marker to complement existing marking methods. Isotopic signatures are natural differences in stable isotope composition of organisms due to discrimination against the heavier isotopes during some biological processes. As the isotopic signature of an organism is mainly dependent on what it eats; by feeding factory-reared flies isotopically different diets to those of the wild population it is possible to intrinsically mark the flies. To test this approach unlabeled samples of Glossina pallidipes (Austen) (Diptera: Glossinidae) from a mass rearing facility and wild populations were analyzed to determine whether there were any natural differences in signatures that could be used as markers. In addition experiments were conducted in which the blood diet was supplemented with isotopically enriched compounds and the persistence of the marker in the offspring determined. There were distinct natural isotopic differences between factory reared and wild tsetse populations that could be reliably used as population markers. It was also possible to rear artificially isotopically labeled flies using simple technology and these flies were clearly distinguishable from wild populations with greater than 95% certainty after 85 days of “release”. These techniques could be readily adopted for use in SIT programs as complimentary marking techniques. PMID:21870965

  12. Evaluation of myocardial viability using sequential dual-isotope single photon emission tomography imaging with rest Tl-201/stress Tc-99m tetrofosmin in the prediction of wall motion recovery after revascularization

    In patients with coronary artery disease (CAD), differentiation between severely ischemic but potentially viable myocardium and irreversibly infarcted tissue is clinically important, particularly when revascularization procedures are considered. Although thallium (Tl) cardiac imaging has been shown to be a good tool for investigating myocardial viability in CAD, this tracer shows physical limitations, such as a low photon energy and long half-life. We assessed the results of a rest Tl-201/stress Tc-99m tetrofosmin protocol in subjects with prior anterior myocardial infarction. All of the patients had an akinetic or dyskinetic area and more than 75% stenosis in the left anterior descending artery. All of the patients underwent revascularization after the examination. We evaluated the improvement in wall motion after revascularization using the centerline method with contrast left ventricular angiography. Fourteen patients showed reversible defects with the rest Tl-201/stress Tc-99m tetrofosmin protocol or in additional Tl-201 24 h redistribution images. All 14 patients showed a significant improvement in wall motion after revascularization. Dual-isotope rest Tl-201/stress Tc-99m tetrofosmin single photon emission tomography data, acquired separately, may give fast and complete information about myocardial perfusion during stress and at rest, and on about myocardial viability. (author)

  13. Stable Isotope Laser Spectrometer for Exploration of Mars

    Sauke, Todd B.; Becker, Joseph F.

    1998-01-01

    On Earth, measurements of the ratios of stable carbon isotopes have providet much information about geological and biological processes. For example, fractionation of carbon occur in biotic processes and the retention of a distinctive 2-4% contrast in C-13/C-12 between organic carbon and carbonates in rocks as old as 3.8 billion years constitutes some of the firmest evidence for the antiquity of life on the Earth. We have developed a prototype tunable diode laser spectrometer which demonstrates the feasibility of making accurate in situ isotopic ratio measurements on Mars. This miniaturized instrument, with an optical path length of 10 cm should be capable of making accurate C-13/C-12 and N-15/N-14 measurements. Gas samples for measurement are to be produced by pyrolysis using soil samples as small as 50 mg. Measurements of C-13/C-12, O-18/O-16 and N-15/N-14 have been made to a precision of better than 0.1%, and various other isotopes are feasible. This laser technique, which relies on the extremely narrow emission linewidth of tunable diode lasers (less than 0.001/ cm),has favorable features in comparison to mass spectrometry, the standard method of accurate isotopic ratio measurement. The miniature instrument could be ready to deploy c 2003 or other Mars lander missions.

  14. Analysis of uncertainties in isotopic assay of UO2 pellets using thermal ionization mass spectrometer

    Control Laboratory being a centralized analytical facility of NFC is responsible for isotopic assay of UO2 pellets by Thermal ionization mass spectrometry (TIMS). TIMS is a precise and accurate technique for the determination of isotopic ratios. The present work involves the evaluation of uncertainty components affecting the measurement results. Qualitative and Quantitative Uncertainty factors have been evaluated. Qualitative factors mentioned are mostly related to technical competency of operators involved in the analysis; while quantitative factors have been evaluated. The isotope reference material selected as check standard is SRM U-005 Uranium Isotopic Standard with 235U (at%): 0.4833 ± 0.0005 and the Natural isotopic composition of 235U sample has been selected for analysis to calculate uncertainty sources effecting the obtained isotopic ratios

  15. Laser isotope separation techniques

    Having examined the high cost and low efficiency of existing processes for separating uranium isotopes in comparison with the encouraging assessed figures for laser separation processes and having considered the high potential separation factors which make possibly very low 235U concentrations in the depleted tailings from laser separation processes, the design of such a system is considered. There are two essential features. Firstly, only one isotope must absorb laser radiation, and secondly that absorption must lead to a successful physical or chemical separation of that species which has been optically excited. Such a scheme is illustrated and discussed. The important aspect of loss mechanisms which can depopulate the selectively excited levels and the ways in which isotopes may exhibit differences in optical absorption frequencies are considered. Examples are given to illustrate techniques used in the separation stage. Finally a summary is presented of those elements in which some enrichment has been achieved by optical techniques. (U.K.)

  16. Lithium isotope separation

    Published methods for 6Li-7Li lithium isotope separation have been reviewed. Future demand for 6Li, whose main use will be as a tritium breeder in blankets surrounding the core of DT fusion power reactors, is likely to exceed 5 Mg/a in the next century. The applicability of the various available methods to such a large scale production rate has been assessed. Research on improving the effectiveness of current lithium isotope separation processes has been carried out worldwide in several major areas during the past decade; these include two-phase chemical exchange systems, ion exchange resin chromatography, highly isotope-selective techniques like laser photoactivation and radiofrequency spectroscopy. Chemical exchange systems appear to offer good potential in the near term for 6Li enrichment

  17. Secondary β-tritium isotope effects in elimination reactions

    Secondary β-tritium isotope effects in E2 reactions of 2-arylethyl derivatives have been measured. The effects are often larger than expected for complete rehybridization of the C-H(T) bond from sp3 to sp2. Model calculations show that a tunnel correction to the secondary isotope effect can result when the bending motions of the non-transferred β-hydrogen are coupled with the stretching motions of the transferred β-hydrogen. They also predict that tunneling can lead to an abnormally steep temperature dependence of the secondary isotope effect, and this prediction has been confirmed by experiment. Experimental tests of other predictions are under way. 6 refs.; 6 tabs

  18. MEASUREMENTS OF RADON, THORON, ISOTOPIC URANIUM AND THORIUM TO DETERMINE OCCUPATIONAL & ENVIRONMENTAL EXPOSURE & RISK AT FERNALD FEED MATERIALS PRODUCTION CENTER.

    The research at the Fernald Environmental Restoration Management Corporation (FERMCO) site will provide radionuclide data, and realistic risk evaluation for isotopic radon, thorium, uranium and lead exposure.We have developed and tested a passive radon monitor with proven accur...

  19. Niche Genetic Algorithm with Accurate Optimization Performance

    LIU Jian-hua; YAN De-kun

    2005-01-01

    Based on crowding mechanism, a novel niche genetic algorithm was proposed which can record evolutionary direction dynamically during evolution. After evolution, the solutions's precision can be greatly improved by means of the local searching along the recorded direction. Simulation shows that this algorithm can not only keep population diversity but also find accurate solutions. Although using this method has to take more time compared with the standard GA, it is really worth applying to some cases that have to meet a demand for high solution precision.

  20. How accurately can we calculate thermal systems?

    The objective was to determine how accurately simple reactor lattice integral parameters can be determined, considering user input, differences in the methods, source data and the data processing procedures and assumptions. Three simple square lattice test cases with different fuel to moderator ratios were defined. The effect of the thermal scattering models were shown to be important and much bigger than the spread in the results. Nevertheless, differences of up to 0.4% in the K-eff calculated by continuous energy Monte Carlo codes were observed even when the same source data were used. (author)

  1. Accurate diagnosis is essential for amebiasis

    2004-01-01

    @@ Amebiasis is one of the three most common causes of death from parasitic disease, and Entamoeba histolytica is the most widely distributed parasites in the world. Particularly, Entamoeba histolytica infection in the developing countries is a significant health problem in amebiasis-endemic areas with a significant impact on infant mortality[1]. In recent years a world wide increase in the number of patients with amebiasis has refocused attention on this important infection. On the other hand, improving the quality of parasitological methods and widespread use of accurate tecniques have improved our knowledge about the disease.

  2. Investigations on Accurate Analysis of Microstrip Reflectarrays

    Zhou, Min; Sørensen, S. B.; Kim, Oleksiy S.;

    2011-01-01

    An investigation on accurate analysis of microstrip reflectarrays is presented. Sources of error in reflectarray analysis are examined and solutions to these issues are proposed. The focus is on two sources of error, namely the determination of the equivalent currents to calculate the radiation...... pattern, and the inaccurate mutual coupling between array elements due to the lack of periodicity. To serve as reference, two offset reflectarray antennas have been designed, manufactured and measured at the DTUESA Spherical Near-Field Antenna Test Facility. Comparisons of simulated and measured data are...

  3. Accurate location estimation of moving object with energy constraint & adaptive update algorithms to save data

    Semwal, Vijay Bhaskar; Bhaskar, Vinay S; Sati, Meenakshi

    2011-01-01

    In research paper "Accurate estimation of the target location of object with energy constraint & Adaptive Update Algorithms to Save Data" one of the central issues in sensor networks is track the location, of moving object which have overhead of saving data, an accurate estimation of the target location of object with energy constraint .We do not have any mechanism which control and maintain data .The wireless communication bandwidth is also very limited. Some field which is using this technique are flood and typhoon detection, forest fire detection, temperature and humidity and ones we have these information use these information back to a central air conditioning and ventilation system. In this research paper, we propose protocol based on the prediction and adaptive based algorithm which is using less sensor node reduced by an accurate estimation of the target location. we are using minimum three sensor node to get the accurate position .We can extend it upto four or five to find more accurate location ...

  4. Isotopes in condensed matter

    Plekhanov, Vladimir G. [Computer Science College, Tallinn (Estonia). Mathematics and Physics Dept.

    2013-07-01

    This book provides a concise introduction to the newly created sub-discipline of solid state physics isotopetronics. The role of isotopes in materials and their properties are describe in this book. The problem of the enigma of the atomic mass in microphysics is briefly discussed. The range of the applications of isotopes is wide: from biochemical process in living organisms to modern technical applications in quantum information. Isotopetronics promises to improve nanoelectronic and optoelectronic devices. With numerous illustrations this book is useful to researchers, engineers and graduate students.

  5. Isotopes in Condensed Matter

    G Plekhanov, Vladimir

    2013-01-01

    This book provides a concise introduction to the newly created sub-discipline of solid state physics isotopetronics. The role of isotopes in materials and their properties are describe  in this book. The problem of the enigma of the atomic mass in microphysics is briefly discussed.  The range of the applications of isotopes is wide: from biochemical process in living organisms to modern technical applications in quantum information. Isotopetronics promises to improve nanoelectronic and optoelectronic devices. With numerous illustrations this book is useful to researchers, engineers and graduate students.

  6. Environmental isotope survey

    Work was initiated on the 1st of September 1971 with the objective of finding out how best to use environmental isotopes in the interpretation of the hydrology, particularly subsurface hydrology, of Cyprus through a sparse reconnaissance sampling of all the major aquifers and springs covering the whole island. The distribution of sampling was such that the survey in itself could assist in clarifying particular hydrogeologic problems, provide a better understanding of the water systems of the island, establish a general environmental isotope - framework of the hydrologic regimen of Cyprus as well as to provide the basis for specific, more detailed, studies to be undertaken subsequently

  7. Climate and isotopic tracers

    The applications of natural radioactivity and isotopic measurements in the sciences concerning Earth and its atmosphere, are numerous: carbon 14 dating with the Tandetron apparatus at the Cea, measurement of oxygen 18 in coral or sediment limestone for the determination of ocean temperature and salinity, carbon 14 dating of corals for the determination of sea level variations, deuterium content in polar ice-cap leads to temperature variations determination; isotopic measurements also enable the determination of present climate features such as global warming, oceanic general circulation

  8. Zinc isotope anomalies

    The Zn isotope composition in refractory-element-rich inclusions of the Allende meteorite are determined. Typical inclusions contain normal Zn. A unique inclusion of the Allende meteorite shows an excess for Zn-66 of 16.7 + or - 3.7 eu (1 eu = 0.01 percent) and a deficit for Zn-70 of 21 + or - 13 eu. These results indicate the preservation of exotic components even for volatile elements in this inclusion. The observed excess Zn-66 correlates with excesses for the neutron-rich isotopes of Ca-48, Ti-50, Cr-54, and Fe-58 in the same inclusion. 32 refs

  9. Fundamental studies on kinetic isotope effect (KIE) of hydrogen isotope fractionation in natural gas systems

    Ni, Y.; Ma, Q.; Ellis, G.S.; Dai, J.; Katz, B.; Zhang, S.; Tang, Y.

    2011-01-01

    Based on quantum chemistry calculations for normal octane homolytic cracking, a kinetic hydrogen isotope fractionation model for methane, ethane, and propane formation is proposed. The activation energy differences between D-substitute and non-substituted methane, ethane, and propane are 318.6, 281.7, and 280.2cal/mol, respectively. In order to determine the effect of the entropy contribution for hydrogen isotopic substitution, a transition state for ethane bond rupture was determined based on density function theory (DFT) calculations. The kinetic isotope effect (KIE) associated with bond rupture in D and H substituted ethane results in a frequency factor ratio of 1.07. Based on the proposed mathematical model of hydrogen isotope fractionation, one can potentially quantify natural gas thermal maturity from measured hydrogen isotope values. Calculated gas maturity values determined by the proposed mathematical model using ??D values in ethane from several basins in the world are in close agreement with similar predictions based on the ??13C composition of ethane. However, gas maturity values calculated from field data of methane and propane using both hydrogen and carbon kinetic isotopic models do not agree as closely. It is possible that ??D values in methane may be affected by microbial mixing and that propane values might be more susceptible to hydrogen exchange with water or to analytical errors. Although the model used in this study is quite preliminary, the results demonstrate that kinetic isotope fractionation effects in hydrogen may be useful in quantitative models of natural gas generation, and that ??D values in ethane might be more suitable for modeling than comparable values in methane and propane. ?? 2011 Elsevier Ltd.

  10. Stable Isotope Group 1983 progress report

    The work of the Stable Isotope Group of the Institute of Nuclear Sciences in the fields of isotope geology, isotope hydrology, geochronology, isotope biology and related fields, and mass spectrometer instrumentation, during 1983, is described

  11. Stable Isotope Group 1982 progress report

    The work of the Stable Isotope Group of the Institute of Nuclear Sciences during 1982, in the fields of isotope geology, isotope hydrology, geochronology, isotope biology and mass spectrometer instrumentation, is described

  12. Bias and uncertainty assessment of pressurized water reactor fuel isotopics using scale

    The purpose of this study is to investigate bias and uncertainty in fuel isotopic calculations for a well-defined radiochemical assay benchmark with Sampler, the new sampling-based uncertainty quantification tool in the SCALE code system. Isotopic predictions are compared to measurements of fuel rod MKP109 of assembly D047 from the Calvert Cliffs Unit 1 core at three axial locations, representing a range of discharged fuel burnups. A methodology is developed which quantifies the significance of input parameter uncertainties and modeling decisions on isotopic prediction by comparing to isotopic measurement uncertainties. The SCALE Sampler model of the D047 assembly incorporates input parameter uncertainties for key input data such as multigroup cross sections, decay constants, fission product yields, the cladding thickness, and the power history for fuel rod MKP109. The effects of each set of input parameter uncertainty on the uncertainty of isotopic predictions have been quantified. In this work, isotopic prediction biases are identified and an investigation into their sources is proposed; namely, biases have been identified for certain plutonium, europium, and gadolinium isotopes for all three axial locations. Moreover, isotopic prediction uncertainty resulting from only nuclear data is found to be greatest for Eu-154, Gd-154, and Gd-160. (author)

  13. Landfill pollution control with isotope techniques

    Groundwater and surface water contamination by sanitary landfills is being monitored since 1989 in Italy by using isotope techniques combined with chemical analyses. The results obtained are considered mostly satisfactory for identifying sources of contaminants and predicting their behaviour. We present in this work the results of chemical and isotopic measurements performed on rainwater, surface water and groundwater samples, with the aim of investigating the fate of contaminants released from some landfills located near Ancona, Central Italy. The isotope determinations included δ18O, δ2H and tritium (3H). The first objective of these investigations is establishing the background values of the main environmental parameters related to contamination, and obtaining indication about source and residence time (age) of groundwater in the landfill proximity. In particular, the methods used for detecting groundwater and/or surface waters contamination derived from the landfill, are based on the occurrence of tritium activity anomalies and chemical concentration changes. In order to estimate the regional background of environmental tritium in shallow groundwater, we measured the tritium content of monthly rainwater samples collected in stations on the Apennines in proximity of Ancona. The tritium concentration ranged from 3 to 6 TU in winter months (October to April), and reached the maximum values (up to 14 TU) in summer months. The investigations of groundwater and surface water contamination were undertaken on landfills dismissed from 1986 to 1998. The isotopic and chemical monitoring was started one year ago and was carried out on leachates, surface waters and groundwater (the last sampled in several downstream wells). The tritium concentration in leachates can be very high, due to a still active tritium release from the landfill. Tritium values in wells outside of the landfill area, lower than in leachate but higher than the regional background of environmental

  14. Chemical and Isotopic Thresholds in Charring: Implications for the Interpretation of Charcoal Mass and Isotopic Data.

    Pyle, Lacey A; Hockaday, William C; Boutton, Thomas; Zygourakis, Kyriacos; Kinney, Timothy J; Masiello, Caroline A

    2015-12-15

    Charcoal plays a significant role in the long-term carbon cycle, and its use as a soil amendment is promoted as a C sequestration strategy (biochar). One challenge in this research area is understanding the heterogeneity of charcoal properties. Although the maximum reaction temperature is often used as a gauge of pyrolysis conditions, pyrolysis duration also changes charcoal physicochemical qualities. Here, we introduce a formal definition of charring intensity (CI) to more accurately characterize pyrolysis, and we document variation in charcoal chemical properties with variation in CI. We find two types of responses to CI: either linear or threshold relationships. Mass yield decreases linearly with CI, while a threshold exists across which % C, % N, and δ(15)N exhibit large changes. This CI threshold co-occurs with an increase in charcoal aromaticity. C isotopes do not change from original biomass values, supporting the use of charcoal δ(13)C signatures to infer paleoecological conditions. Fractionation of N isotopes indicates that fire may be enriching soils in (15)N through pyrolytic N isotope fractionation. This influx of "black N" could have a significant impact on soil N isotopes, which we show theoretically using a simple mass-balance model. PMID:26523420

  15. Accurate radiative transfer calculations for layered media.

    Selden, Adrian C

    2016-07-01

    Simple yet accurate results for radiative transfer in layered media with discontinuous refractive index are obtained by the method of K-integrals. These are certain weighted integrals applied to the angular intensity distribution at the refracting boundaries. The radiative intensity is expressed as the sum of the asymptotic angular intensity distribution valid in the depth of the scattering medium and a transient term valid near the boundary. Integrated boundary equations are obtained, yielding simple linear equations for the intensity coefficients, enabling the angular emission intensity and the diffuse reflectance (albedo) and transmittance of the scattering layer to be calculated without solving the radiative transfer equation directly. Examples are given of half-space, slab, interface, and double-layer calculations, and extensions to multilayer systems are indicated. The K-integral method is orders of magnitude more accurate than diffusion theory and can be applied to layered scattering media with a wide range of scattering albedos, with potential applications to biomedical and ocean optics. PMID:27409700

  16. Accurate basis set truncation for wavefunction embedding

    Barnes, Taylor A.; Goodpaster, Jason D.; Manby, Frederick R.; Miller, Thomas F.

    2013-07-01

    Density functional theory (DFT) provides a formally exact framework for performing embedded subsystem electronic structure calculations, including DFT-in-DFT and wavefunction theory-in-DFT descriptions. In the interest of efficiency, it is desirable to truncate the atomic orbital basis set in which the subsystem calculation is performed, thus avoiding high-order scaling with respect to the size of the MO virtual space. In this study, we extend a recently introduced projection-based embedding method [F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012)], 10.1021/ct300544e to allow for the systematic and accurate truncation of the embedded subsystem basis set. The approach is applied to both covalently and non-covalently bound test cases, including water clusters and polypeptide chains, and it is demonstrated that errors associated with basis set truncation are controllable to well within chemical accuracy. Furthermore, we show that this approach allows for switching between accurate projection-based embedding and DFT embedding with approximate kinetic energy (KE) functionals; in this sense, the approach provides a means of systematically improving upon the use of approximate KE functionals in DFT embedding.

  17. Accurate pose estimation for forensic identification

    Merckx, Gert; Hermans, Jeroen; Vandermeulen, Dirk

    2010-04-01

    In forensic authentication, one aims to identify the perpetrator among a series of suspects or distractors. A fundamental problem in any recognition system that aims for identification of subjects in a natural scene is the lack of constrains on viewing and imaging conditions. In forensic applications, identification proves even more challenging, since most surveillance footage is of abysmal quality. In this context, robust methods for pose estimation are paramount. In this paper we will therefore present a new pose estimation strategy for very low quality footage. Our approach uses 3D-2D registration of a textured 3D face model with the surveillance image to obtain accurate far field pose alignment. Starting from an inaccurate initial estimate, the technique uses novel similarity measures based on the monogenic signal to guide a pose optimization process. We will illustrate the descriptive strength of the introduced similarity measures by using them directly as a recognition metric. Through validation, using both real and synthetic surveillance footage, our pose estimation method is shown to be accurate, and robust to lighting changes and image degradation.

  18. Accurate determination of characteristic relative permeability curves

    Krause, Michael H.; Benson, Sally M.

    2015-09-01

    A recently developed technique to accurately characterize sub-core scale heterogeneity is applied to investigate the factors responsible for flowrate-dependent effective relative permeability curves measured on core samples in the laboratory. The dependency of laboratory measured relative permeability on flowrate has long been both supported and challenged by a number of investigators. Studies have shown that this apparent flowrate dependency is a result of both sub-core scale heterogeneity and outlet boundary effects. However this has only been demonstrated numerically for highly simplified models of porous media. In this paper, flowrate dependency of effective relative permeability is demonstrated using two rock cores, a Berea Sandstone and a heterogeneous sandstone from the Otway Basin Pilot Project in Australia. Numerical simulations of steady-state coreflooding experiments are conducted at a number of injection rates using a single set of input characteristic relative permeability curves. Effective relative permeability is then calculated from the simulation data using standard interpretation methods for calculating relative permeability from steady-state tests. Results show that simplified approaches may be used to determine flowrate-independent characteristic relative permeability provided flow rate is sufficiently high, and the core heterogeneity is relatively low. It is also shown that characteristic relative permeability can be determined at any typical flowrate, and even for geologically complex models, when using accurate three-dimensional models.

  19. Accurate shear measurement with faint sources

    Zhang, Jun; Foucaud, Sebastien [Center for Astronomy and Astrophysics, Department of Physics and Astronomy, Shanghai Jiao Tong University, 955 Jianchuan road, Shanghai, 200240 (China); Luo, Wentao, E-mail: betajzhang@sjtu.edu.cn, E-mail: walt@shao.ac.cn, E-mail: foucaud@sjtu.edu.cn [Key Laboratory for Research in Galaxies and Cosmology, Shanghai Astronomical Observatory, Nandan Road 80, Shanghai, 200030 (China)

    2015-01-01

    For cosmic shear to become an accurate cosmological probe, systematic errors in the shear measurement method must be unambiguously identified and corrected for. Previous work of this series has demonstrated that cosmic shears can be measured accurately in Fourier space in the presence of background noise and finite pixel size, without assumptions on the morphologies of galaxy and PSF. The remaining major source of error is source Poisson noise, due to the finiteness of source photon number. This problem is particularly important for faint galaxies in space-based weak lensing measurements, and for ground-based images of short exposure times. In this work, we propose a simple and rigorous way of removing the shear bias from the source Poisson noise. Our noise treatment can be generalized for images made of multiple exposures through MultiDrizzle. This is demonstrated with the SDSS and COSMOS/ACS data. With a large ensemble of mock galaxy images of unrestricted morphologies, we show that our shear measurement method can achieve sub-percent level accuracy even for images of signal-to-noise ratio less than 5 in general, making it the most promising technique for cosmic shear measurement in the ongoing and upcoming large scale galaxy surveys.

  20. Transient competitive complexation in biological kinetic isotope fractionation explains non-steady isotopic effects: Theory and application to denitrification in soils

    Maggi, F.M.; Riley, W.J.

    2009-06-01

    The theoretical formulation of biological kinetic reactions in isotopic applications often assume first-order or Michaelis-Menten-Monod kinetics under the quasi-steady-state assumption to simplify the system kinetics. However, isotopic e ects have the same order of magnitude as the potential error introduced by these simpli cations. Both formulations lead to a constant fractionation factor which may yield incorrect estimations of the isotopic effect and a misleading interpretation of the isotopic signature of a reaction. We have analyzed the isotopic signature of denitri cation in biogeochemical soil systems by Menyailo and Hungate [2006], where high {sup 15}N{sub 2}O enrichment during N{sub 2}O production and inverse isotope fractionation during N{sub 2}O consumption could not be explained with first-order kinetics and the Rayleigh equation, or with the quasi-steady-state Michaelis-Menten-Monod kinetics. When the quasi-steady-state assumption was relaxed, transient Michaelis-Menten-Monod kinetics accurately reproduced the observations and aided in interpretation of experimental isotopic signatures. These results may imply a substantial revision in using the Rayleigh equation for interpretation of isotopic signatures and in modeling biological kinetic isotope fractionation with first-order kinetics or quasi-steady-state Michaelis-Menten-Monod kinetics.