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Sample records for accurately predict isotope

  1. Accurate isotope ratio mass spectrometry. Some problems and possibilities

    International Nuclear Information System (INIS)

    Bievre, P. de

    1978-01-01

    The review includes reference to 190 papers, mainly published during the last 10 years. It covers the following: important factors in accurate isotope ratio measurements (precision and accuracy of isotope ratio measurements -exemplified by determinations of 235 U/ 238 U and of other elements including 239 Pu/ 240 Pu; isotope fractionation -exemplified by curves for Rb, U); applications (atomic weights); the Oklo natural nuclear reactor (discovered by UF 6 mass spectrometry at Pierrelatte); nuclear and other constants; isotope ratio measurements in nuclear geology and isotope cosmology - accurate age determination; isotope ratio measurements on very small samples - archaeometry; isotope dilution; miscellaneous applications; and future prospects. (U.K.)

  2. Precise and accurate isotope ratio measurements by ICP-MS.

    Science.gov (United States)

    Becker, J S; Dietze, H J

    2000-09-01

    The precise and accurate determination of isotope ratios by inductively coupled plasma mass spectrometry (ICP-MS) and laser ablation ICP-MS (LA-ICP-MS) is important for quite different application fields (e.g. for isotope ratio measurements of stable isotopes in nature, especially for the investigation of isotope variation in nature or age dating, for determining isotope ratios of radiogenic elements in the nuclear industry, quality assurance of fuel material, for reprocessing plants, nuclear material accounting and radioactive waste control, for tracer experiments using stable isotopes or long-lived radionuclides in biological or medical studies). Thermal ionization mass spectrometry (TIMS), which used to be the dominant analytical technique for precise isotope ratio measurements, is being increasingly replaced for isotope ratio measurements by ICP-MS due to its excellent sensitivity, precision and good accuracy. Instrumental progress in ICP-MS was achieved by the introduction of the collision cell interface in order to dissociate many disturbing argon-based molecular ions, thermalize the ions and neutralize the disturbing argon ions of plasma gas (Ar+). The application of the collision cell in ICP-QMS results in a higher ion transmission, improved sensitivity and better precision of isotope ratio measurements compared to quadrupole ICP-MS without the collision cell [e.g., for 235U/238U approximately 1 (10 microg x L(-1) uranium) 0.07% relative standard deviation (RSD) vs. 0.2% RSD in short-term measurements (n = 5)]. A significant instrumental improvement for ICP-MS is the multicollector device (MC-ICP-MS) in order to obtain a better precision of isotope ratio measurements (with a precision of up to 0.002%, RSD). CE- and HPLC-ICP-MS are used for the separation of isobaric interferences of long-lived radionuclides and stable isotopes by determination of spallation nuclide abundances in an irradiated tantalum target.

  3. Mental models accurately predict emotion transitions.

    Science.gov (United States)

    Thornton, Mark A; Tamir, Diana I

    2017-06-06

    Successful social interactions depend on people's ability to predict others' future actions and emotions. People possess many mechanisms for perceiving others' current emotional states, but how might they use this information to predict others' future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others' emotional dynamics. People could then use these mental models of emotion transitions to predict others' future emotions from currently observable emotions. To test this hypothesis, studies 1-3 used data from three extant experience-sampling datasets to establish the actual rates of emotional transitions. We then collected three parallel datasets in which participants rated the transition likelihoods between the same set of emotions. Participants' ratings of emotion transitions predicted others' experienced transitional likelihoods with high accuracy. Study 4 demonstrated that four conceptual dimensions of mental state representation-valence, social impact, rationality, and human mind-inform participants' mental models. Study 5 used 2 million emotion reports on the Experience Project to replicate both of these findings: again people reported accurate models of emotion transitions, and these models were informed by the same four conceptual dimensions. Importantly, neither these conceptual dimensions nor holistic similarity could fully explain participants' accuracy, suggesting that their mental models contain accurate information about emotion dynamics above and beyond what might be predicted by static emotion knowledge alone.

  4. Mental models accurately predict emotion transitions

    Science.gov (United States)

    Thornton, Mark A.; Tamir, Diana I.

    2017-01-01

    Successful social interactions depend on people’s ability to predict others’ future actions and emotions. People possess many mechanisms for perceiving others’ current emotional states, but how might they use this information to predict others’ future states? We hypothesized that people might capitalize on an overlooked aspect of affective experience: current emotions predict future emotions. By attending to regularities in emotion transitions, perceivers might develop accurate mental models of others’ emotional dynamics. People could then use these mental models of emotion transitions to predict others’ future emotions from currently observable emotions. To test this hypothesis, studies 1–3 used data from three extant experience-sampling datasets to establish the actual rates of emotional transitions. We then collected three parallel datasets in which participants rated the transition likelihoods between the same set of emotions. Participants’ ratings of emotion transitions predicted others’ experienced transitional likelihoods with high accuracy. Study 4 demonstrated that four conceptual dimensions of mental state representation—valence, social impact, rationality, and human mind—inform participants’ mental models. Study 5 used 2 million emotion reports on the Experience Project to replicate both of these findings: again people reported accurate models of emotion transitions, and these models were informed by the same four conceptual dimensions. Importantly, neither these conceptual dimensions nor holistic similarity could fully explain participants’ accuracy, suggesting that their mental models contain accurate information about emotion dynamics above and beyond what might be predicted by static emotion knowledge alone. PMID:28533373

  5. Accurate mass measurements on neutron-deficient krypton isotopes

    CERN Document Server

    Rodríguez, D.; Äystö, J.; Beck, D.; Blaum, K.; Bollen, G.; Herfurth, F.; Jokinen, A.; Kellerbauer, A.; Kluge, H.-J.; Kolhinen, V.S.; Oinonen, M.; Sauvan, E.; Schwarz, S.

    2006-01-01

    The masses of $^{72–78,80,82,86}$Kr were measured directly with the ISOLTRAP Penning trap mass spectrometer at ISOLDE/CERN. For all these nuclides, the measurements yielded mass uncertainties below 10 keV. The ISOLTRAP mass values for $^{72–75}$Kr being more precise than the previous results obtained by means of other techniques, and thus completely determine the new values in the Atomic-Mass Evaluation. Besides the interest of these masses for nuclear astrophysics, nuclear structure studies, and Standard Model tests, these results constitute a valuable and accurate input to improve mass models. In this paper, we present the mass measurements and discuss the mass evaluation for these Kr isotopes.

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

    International Nuclear Information System (INIS)

    Xu Guang; Liu Xin; Liu Qingyan; Zhou Yanhong; Li Jianjun

    2012-01-01

    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

  7. Method to make accurate concentration and isotopic measurements for small gas samples

    Science.gov (United States)

    Palmer, M. R.; Wahl, E.; Cunningham, K. L.

    2013-12-01

    Carbon isotopic ratio measurements of CO2 and CH4 provide valuable insight into carbon cycle processes. However, many of these studies, like soil gas, soil flux, and water head space experiments, provide very small gas sample volumes, too small for direct measurement by current constant-flow Cavity Ring-Down (CRDS) isotopic analyzers. Previously, we addressed this issue by developing a sample introduction module which enabled the isotopic ratio measurement of 40ml samples or smaller. However, the system, called the Small Sample Isotope Module (SSIM), does dilute the sample during the delivery with inert carrier gas which causes a ~5% reduction in concentration. The isotopic ratio measurements are not affected by this small dilution, but researchers are naturally interested accurate concentration measurements. We present the accuracy and precision of a new method of using this delivery module which we call 'double injection.' Two portions of the 40ml of the sample (20ml each) are introduced to the analyzer, the first injection of which flushes out the diluting gas and the second injection is measured. The accuracy of this new method is demonstrated by comparing the concentration and isotopic ratio measurements for a gas sampled directly and that same gas measured through the SSIM. The data show that the CO2 concentration measurements were the same within instrument precision. The isotopic ratio precision (1σ) of repeated measurements was 0.16 permil for CO2 and 1.15 permil for CH4 at ambient concentrations. This new method provides a significant enhancement in the information provided by small samples.

  8. A new, accurate predictive model for incident hypertension

    DEFF Research Database (Denmark)

    Völzke, Henry; Fung, Glenn; Ittermann, Till

    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....

  9. Formic acid hydrolysis/liquid chromatography isotope dilution mass spectrometry: An accurate method for large DNA quantification.

    Science.gov (United States)

    Shibayama, Sachie; Fujii, Shin-Ichiro; Inagaki, Kazumi; Yamazaki, Taichi; Takatsu, Akiko

    2016-10-14

    Liquid chromatography-isotope dilution mass spectrometry (LC-IDMS) with formic acid hydrolysis was established for the accurate quantification of λDNA. The over-decomposition of nucleobases in formic acid hydrolysis was restricted by optimizing the reaction temperature and the reaction time, and accurately corrected by using deoxynucleotides (dNMPs) and isotope-labeled dNMPs as the calibrator and the internal standard, respectively. The present method could quantify λDNA with an expanded uncertainty of 4.6% using 10fmol of λDNA. The analytical results obtained with the present method were validated by comparing with the results of phosphate-base quantification by inductively coupled plasma-mass spectrometry (ICP-MS). The results showed good agreement with each other. We conclude that the formic acid hydrolysis/LC-IDMS method can quantify λDNA accurately and is promising as the primary method for the certification of DNA as reference material. Copyright © 2016 Elsevier B.V. All rights reserved.

  10. Accurate Multisteps Traffic Flow Prediction Based on SVM

    Directory of Open Access Journals (Sweden)

    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. Metabolite signal identification in accurate mass metabolomics data with MZedDB, an interactive m/z annotation tool utilising predicted ionisation behaviour 'rules'

    Directory of Open Access Journals (Sweden)

    Snowdon Stuart

    2009-07-01

    Full Text Available Abstract Background Metabolomics experiments using Mass Spectrometry (MS technology measure the mass to charge ratio (m/z and intensity of ionised molecules in crude extracts of complex biological samples to generate high dimensional metabolite 'fingerprint' or metabolite 'profile' data. High resolution MS instruments perform routinely with a mass accuracy of Results Metabolite 'structures' harvested from publicly accessible databases were converted into a common format to generate a comprehensive archive in MZedDB. 'Rules' were derived from chemical information that allowed MZedDB to generate a list of adducts and neutral loss fragments putatively able to form for each structure and calculate, on the fly, the exact molecular weight of every potential ionisation product to provide targets for annotation searches based on accurate mass. We demonstrate that data matrices representing populations of ionisation products generated from different biological matrices contain a large proportion (sometimes > 50% of molecular isotopes, salt adducts and neutral loss fragments. Correlation analysis of ESI-MS data features confirmed the predicted relationships of m/z signals. An integrated isotope enumerator in MZedDB allowed verification of exact isotopic pattern distributions to corroborate experimental data. Conclusion We conclude that although ultra-high accurate mass instruments provide major insight into the chemical diversity of biological extracts, the facile annotation of a large proportion of signals is not possible by simple, automated query of current databases using computed molecular formulae. Parameterising MZedDB to take into account predicted ionisation behaviour and the biological source of any sample improves greatly both the frequency and accuracy of potential annotation 'hits' in ESI-MS data.

  12. Highly Accurate Prediction of Jobs Runtime Classes

    OpenAIRE

    Reiner-Benaim, Anat; Grabarnick, Anna; Shmueli, Edi

    2016-01-01

    Separating the short jobs from the long is a known technique to improve scheduling performance. In this paper we describe a method we developed for accurately predicting the runtimes classes of the jobs to enable this separation. Our method uses the fact that the runtimes can be represented as a mixture of overlapping Gaussian distributions, in order to train a CART classifier to provide the prediction. The threshold that separates the short jobs from the long jobs is determined during the ev...

  13. Predicting trace metal solubility and fractionation in Urban soils from isotopic exchangeability

    International Nuclear Information System (INIS)

    Mao, L.C.; Young, S.D.; Tye, A.M.; Bailey, E.H.

    2017-01-01

    Metal-salt amended soils (MA, n = 23), and historically-contaminated urban soils from two English cities (Urban, n = 50), were investigated to assess the effects of soil properties and contaminant source on metal lability and solubility. A stable isotope dilution method, with and without a resin purification step, was used to measure the lability of Cd, Cu, Ni, Pb and Zn. For all five metals in MA soils, lability (%E-values) could be reasonably well predicted from soil pH value with a simple logistic equation. However, there was evidence of continuing time-dependent fixation of Cd and Zn in the MA soils, following more than a decade of storage under air-dried conditions, mainly in high pH soils. All five metals in MA soils remained much more labile than in Urban soils, strongly indicating an effect of contaminant source on metal lability in the latter. Metal solubility was predicted for both sets of soil by the geochemical speciation model WHAM-VII, using E-value as an input variable. For soils with low metal solution concentrations, over-estimation of Cd, Ni and Zn solubility was associated with binding to the Fe oxide fraction while accurate prediction of Cu solubility was dependent on humic acid content. Lead solubility was most poorly described, especially in the Urban soils. Generally, slightly poorer estimation of metal solubility was observed in Urban soils, possibly due to a greater incidence of high pH values. The use of isotopically exchangeable metal to predict solubility is appropriate both for historically contaminated soils and where amendment with soluble forms of metal is used, as in toxicological trials. However, the major limitation to predicting solubility may lie with the accuracy of model input variables such as humic acid and Fe oxide contents where there is often a reliance on relatively crude analytical estimations of these variables. Trace metal reactivity in urban soils depends on both soil properties and the original source material

  14. Influential Factors for Accurate Load Prediction in a Demand Response Context

    DEFF Research Database (Denmark)

    Wollsen, Morten Gill; Kjærgaard, Mikkel Baun; Jørgensen, Bo Nørregaard

    2016-01-01

    Accurate prediction of a buildings electricity load is crucial to respond to Demand Response events with an assessable load change. However, previous work on load prediction lacks to consider a wider set of possible data sources. In this paper we study different data scenarios to map the influence....... Next, the time of day that is being predicted greatly influence the prediction which is related to the weather pattern. By presenting these results we hope to improve the modeling of building loads and algorithms for Demand Response planning.......Accurate prediction of a buildings electricity load is crucial to respond to Demand Response events with an assessable load change. However, previous work on load prediction lacks to consider a wider set of possible data sources. In this paper we study different data scenarios to map the influence...

  15. Accurate predictions for the LHC made easy

    CERN Multimedia

    CERN. Geneva

    2014-01-01

    The data recorded by the LHC experiments is of a very high quality. To get the most out of the data, precise theory predictions, including uncertainty estimates, are needed to reduce as much as possible theoretical bias in the experimental analyses. Recently, significant progress has been made in computing Next-to-Leading Order (NLO) computations, including matching to the parton shower, that allow for these accurate, hadron-level predictions. I shall discuss one of these efforts, the MadGraph5_aMC@NLO program, that aims at the complete automation of predictions at the NLO accuracy within the SM as well as New Physics theories. I’ll illustrate some of the theoretical ideas behind this program, show some selected applications to LHC physics, as well as describe the future plans.

  16. Can phenological models predict tree phenology accurately under climate change conditions?

    Science.gov (United States)

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean Michel; García de Cortázar-Atauri, Inaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2014-05-01

    The onset of the growing season of trees has been globally earlier by 2.3 days/decade during the last 50 years because of global warming and this trend is predicted to continue according to climate forecast. The effect of temperature on plant phenology is however not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud dormancy, and on the other hand higher temperatures are necessary to promote bud cells growth afterwards. Increasing phenological changes in temperate woody species have strong impacts on forest trees distribution and productivity, as well as crops cultivation areas. Accurate predictions of trees phenology are therefore a prerequisite to understand and foresee the impacts of climate change on forests and agrosystems. Different process-based models have been developed in the last two decades to predict the date of budburst or flowering of woody species. They are two main families: (1) one-phase models which consider only the ecodormancy phase and make the assumption that endodormancy is always broken before adequate climatic conditions for cell growth occur; and (2) two-phase models which consider both the endodormancy and ecodormancy phases and predict a date of dormancy break which varies from year to year. So far, one-phase models have been able to predict accurately tree bud break and flowering under historical climate. However, because they do not consider what happens prior to ecodormancy, and especially the possible negative effect of winter temperature warming on dormancy break, it seems unlikely that they can provide accurate predictions in future climate conditions. It is indeed well known that a lack of low temperature results in abnormal pattern of bud break and development in temperate fruit trees. An accurate modelling of the dormancy break date has thus become a major issue in phenology modelling. Two-phases phenological models predict that global warming should delay

  17. Prediction of Accurate Mixed Mode Fatigue Crack Growth Curves using the Paris' Law

    Science.gov (United States)

    Sajith, S.; Krishna Murthy, K. S. R.; Robi, P. S.

    2017-12-01

    Accurate information regarding crack growth times and structural strength as a function of the crack size is mandatory in damage tolerance analysis. Various equivalent stress intensity factor (SIF) models are available for prediction of mixed mode fatigue life using the Paris' law. In the present investigation these models have been compared to assess their efficacy in prediction of the life close to the experimental findings as there are no guidelines/suggestions available on selection of these models for accurate and/or conservative predictions of fatigue life. Within the limitations of availability of experimental data and currently available numerical simulation techniques, the results of present study attempts to outline models that would provide accurate and conservative life predictions.

  18. Accurate hydrocarbon estimates attained with radioactive isotope

    International Nuclear Information System (INIS)

    Hubbard, G.

    1983-01-01

    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

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

    International Nuclear Information System (INIS)

    Ohata, Masaki; Miura, Tsutomu

    2014-01-01

    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 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 3 ) solution were also studied to remove memory effect for ICPMS measurement. Although severe memory effect was observed on Milli-Q water dilution, NH 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

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

    International Nuclear Information System (INIS)

    Rawool-Sullivan, Mohini; Bounds, John Alan; Brumby, Steven P.; Prasad, Lakshman; Sullivan, John P.

    2012-01-01

    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.

  1. Application and validation of isotope dilution method (IDM) for predicting bioavailability of hydrophobic organic contaminants in soil.

    Science.gov (United States)

    Wang, Jie; Taylor, Allison; Schlenk, Daniel; Gan, Jay

    2018-05-01

    Risk assessment of hydrophobic organic contaminants (HOCs) using the total chemical concentration following exhaustive extraction may overestimate the actual availability of HOCs to non-target organisms. Existing methods for estimating HOC bioavailability in soil have various operational limitations. In this study, we explored the application of isotope dilution method (IDM) to quantify the accessible fraction (E) of DDTs and PCBs in both historically-contaminated and freshly-spiked soils. After addition of 13 C or deuterated analogues to a soil sample, the phase distribution of isotope-labeled and native chemicals reached an apparent equilibrium within 48 h of mixing. The derived E values in the three soils ranged from 0.19 to 0.82, depending on the soil properties and also the contact time of HOCs (i.e., aging). The isotope dilution method consistently predicted greater accumulation into earthworm (Eisenia fetida) than that by polyethylene (PE) or solid phase microextraction (SPME) sampler, likely because desorption in the gut enhanced bioavailability of soil-borne HOCs. A highly significant linear regression (R 2  = 0.91) was found between IDM and 24-h Tenax desorption, with a slope statistically identical to 1. The IDM-derived accessible concentration (C e ) was further shown to accurately predict tissue residues in earthworm exposed in the same soils. Given the relatively short duration and simple steps, IDM has the potential to be readily adopted for measuring HOC bioaccessibility in soil and for improving risk assessment and evaluation of remediation efficiency. Copyright © 2018 Elsevier Ltd. All rights reserved.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  3. NNLOPS accurate predictions for $W^+W^-$ production arXiv

    CERN Document Server

    Re, Emanuele; Zanderighi, Giulia

    We present novel predictions for the production of $W^+W^-$ pairs in hadron collisions that are next-to-next-to-leading order accurate and consistently matched to a parton shower (NNLOPS). All diagrams that lead to the process $pp\\to e^- \\bar \

  4. Prediction, Detection, and Validation of Isotope Clusters in Mass Spectrometry Data

    Directory of Open Access Journals (Sweden)

    Hendrik Treutler

    2016-10-01

    Full Text Available Mass spectrometry is a key analytical platform for metabolomics. The precise quantification and identification of small molecules is a prerequisite for elucidating the metabolism and the detection, validation, and evaluation of isotope clusters in LC-MS data is important for this task. Here, we present an approach for the improved detection of isotope clusters using chemical prior knowledge and the validation of detected isotope clusters depending on the substance mass using database statistics. We find remarkable improvements regarding the number of detected isotope clusters and are able to predict the correct molecular formula in the top three ranks in 92 % of the cases. We make our methodology freely available as part of the Bioconductor packages xcms version 1.50.0 and CAMERA version 1.30.0.

  5. ASTRAL, DRAGON and SEDAN scores predict stroke outcome more accurately than physicians.

    Science.gov (United States)

    Ntaios, G; Gioulekas, F; Papavasileiou, V; Strbian, D; Michel, P

    2016-11-01

    ASTRAL, SEDAN and DRAGON scores are three well-validated scores for stroke outcome prediction. Whether these scores predict stroke outcome more accurately compared with physicians interested in stroke was investigated. Physicians interested in stroke were invited to an online anonymous survey to provide outcome estimates in randomly allocated structured scenarios of recent real-life stroke patients. Their estimates were compared to scores' predictions in the same scenarios. An estimate was considered accurate if it was within 95% confidence intervals of actual outcome. In all, 244 participants from 32 different countries responded assessing 720 real scenarios and 2636 outcomes. The majority of physicians' estimates were inaccurate (1422/2636, 53.9%). 400 (56.8%) of physicians' estimates about the percentage probability of 3-month modified Rankin score (mRS) > 2 were accurate compared with 609 (86.5%) of ASTRAL score estimates (P DRAGON score estimates (P DRAGON score estimates (P DRAGON and SEDAN scores predict outcome of acute ischaemic stroke patients with higher accuracy compared to physicians interested in stroke. © 2016 EAN.

  6. Limitation of secondary electron multiplier non-linearity on accurate U-Th isotopic determination by MC-ICP-MS

    Science.gov (United States)

    Shen, C.; Wu, C.; Gallet, S.; Cheng, H.; Edwards, R.; Hsieh, Y.; Lin, K.

    2008-12-01

    Contemporary multicollector-inductively coupled plasma mass spectrometry (MC-ICP-MS) with discrete dynode secondary electron multipliers (SEMs) can offer U-Th isotopic determinations with subpermil-permil- level precision in femtogram quantities. However, accurate isotopic measurement requires fully understanding SEM mass and intensity biases. In additional to dead-time effect, Richter et al (2001, Int. J. Mass Spectrom., 206, 105-127) reported a nonlinearity on SEMs produced by ETP and MasCom for count rates > 20 thousand counts per second (cps). We evaluated the possible biases for ion beams of 500- 1,600,000 cps on a latest MasCom SEM, SEV TE-Z/17, with more effective ion optical acceptance area (>50%) and better peak shape than previous models, used in a MC-ICP-MS, Thermo Fisher NEPTUNE. With the retarding potential quadruple lens (RPQ) turned off, ion beam intensity can be biased by only dead- time effect, which can be precisely corrected online or offline. With the RPQ on, two additional biases, an exponential-like increase of ion beam intensity from 100-100,000 s cps and an apparent dead-time effect (-2 to 2 ns) at high count rates, are observed. They are likely caused by the slightly defocused ions with a wide kinetic energy spread of ~5 eV, 10 times worse than that with thermal source, passing through the RPQ lens to the SEM, which is installed behind the focal plane. Fortunately, the two biases, which are stable during the daily measurements with the same settings of inlet system, source lenses, zoom optics, and RPQ, can be corrected effectively offline to earn accurate U-Th isotopic measurement.

  7. Accurate quantification of polycyclic aromatic hydrocarbons in dust samples using microwave-assisted solvent extraction combined with isotope-dilution mass spectrometry

    International Nuclear Information System (INIS)

    Itoh, Nobuyasu; Fushimi, Akihiro; Yarita, Takashi; Aoyagi, Yoshie; Numata, Masahiko

    2011-01-01

    Highlights: → We applied MAE-IDMS for accurate quantification of PAHs in dust samples. → Both partitioning and isotopic equilibria can be achieved using this technique. → MAE-IDMS can provide accurate concentrations even if extraction efficiencies were low. → Characteristics of samples strongly affected for low extraction efficiencies of PAHs. - Abstract: For accurate quantification of polycyclic aromatic hydrocarbons (PAHs) in dust samples, we investigated the use of microwave-assisted solvent extraction (MAE) combined with isotope-dilution mass spectrometry (IDMS) using deuterium-labelled PAHs (D-PAHs). Although MAE with a methanol/toluene mixture (1:3 by volume) at 160 deg. C for 40 min was best for extracting PAHs from tunnel dust among examined, the recovery yields of D-PAHs decreased with increasing molecular weight (<40% for MW ≥ 264; that of deuterium-labelled indeno[123-cd]pyrene (D-IcdP) was only 7.1%). Although the residues were extracted a second time, the observed concentrations did not change dramatically (<5%), and the recovery yields of heavier D-PAHs (i.e., MW ≥ 264) were approximately half of those of the first extract, including D-IcdP (3.4%). These results suggest that both partitioning and isotopic equilibria of PAHs and D-PAHs between sample and solvent were achieved for extractable heavier PAHs under the condition. Thus, the observed concentrations of PAHs obtained by MAE-IDMS were reasonable, even though recovery yields of D-PAHs were <50%. From the results of carbon analyses and extractable contents, lower recovery yields of D-PAHs from the tunnel dust were due to a large content of char with low extractable contents.

  8. Predicting rates of isotopic turnover across the animal kingdom: a synthesis of existing data.

    Science.gov (United States)

    Thomas, Stephen M; Crowther, Thomas W

    2015-05-01

    The stable isotopes of carbon ((12)C, (13)C) and nitrogen ((14)N, (15)N) represent powerful tools in food web ecology, providing a wide range of dietary information in animal consumers. However, identifying the temporal window over which a consumer's isotopic signature reflects its diet requires an understanding of elemental incorporation, a process that varies from days to years across species and tissue types. Though theory predicts body size and temperature are likely to control incorporation rates, this has not been tested empirically across a morphologically and phylogenetically diverse range of taxa. Readily available estimates of this relationship would, however, aid in the design of stable isotope food web investigations and improve the interpretation of isotopic data collected from natural systems. Using literature-derived turnover estimates from animal species ranging in size from 1 mg to 2000 kg, we develop a predictive tool for stable isotope ecologists, allowing for estimation of incorporation rates in the structural tissues of entirely novel taxa. In keeping with metabolic scaling theory, we show that isotopic turnover rates of carbon and nitrogen in whole organisms and muscle tissue scale allometrically with body mass raised approximately to the power -0.19, an effect modulated by body temperature. This relationship did not, however, apply to incorporation rates in splanchnic tissues, which were instead dependent on the thermoregulation tactic employed by an organism, being considerably faster in endotherms than ectotherms. We believe the predictive turnover equations we provide can improve the design of experiments and interpretation of results obtained in future stable isotopic food web studies. © 2014 The Authors. Journal of Animal Ecology © 2014 British Ecological Society.

  9. A new method of accurate determination of isotopic composition and concentration of strontium in a spike solution used for geochronological works

    International Nuclear Information System (INIS)

    Yanagi, Takeru

    1990-01-01

    A new method of accurate determination of isotopic composition and concentration of a strontium-84 spike solution was devised for simultaneous determination of strontium contents and isotopic compositions in rocks and minerals by measuring strontium isotopic ratios in spiked samples. In this method, the isotopic composition of strontium in the spike were determined so as to minimize the sum of squares of deviations of spike strontium-84 concentrations which were calculated from measured isotopic ratios of strontium in five different mixtures of the spike and the standard solution. The method can eliminate all mass discriminations occurred during the measurements on a surface ionization mass spectrometer. The results were tested by measuring 87 Sr/ 86 Sr ratios of Eimer and Amend SrCO 3 and JB-1 geochemical reference material, and by determining the strontium content in JB-1. The measurements of strontium isotope ratios in spiked samples give average values of 0.708007±0.000052 and 0.70417±0.00004 for 87 Sr/ 86 Sr ratios of E and A SrCO 3 and JB-1, respectively. The strontium content in JB-1 was estimated at 457.1±1.3 ppm. These values are very close to reported respective values. (author)

  10. Towards cycle-accurate performance predictions for real-time embedded systems

    NARCIS (Netherlands)

    Triantafyllidis, K.; Bondarev, E.; With, de P.H.N.; Arabnia, H.R.; Deligiannidis, L.; Jandieri, G.

    2013-01-01

    In this paper we present a model-based performance analysis method for component-based real-time systems, featuring cycle-accurate predictions of latencies and enhanced system robustness. The method incorporates the following phases: (a) instruction-level profiling of SW components, (b) modeling the

  11. Accurate Prediction of Motor Failures by Application of Multi CBM Tools: A Case Study

    Science.gov (United States)

    Dutta, Rana; Singh, Veerendra Pratap; Dwivedi, Jai Prakash

    2018-02-01

    Motor failures are very difficult to predict accurately with a single condition-monitoring tool as both electrical and the mechanical systems are closely related. Electrical problem, like phase unbalance, stator winding insulation failures can, at times, lead to vibration problem and at the same time mechanical failures like bearing failure, leads to rotor eccentricity. In this case study of a 550 kW blower motor it has been shown that a rotor bar crack was detected by current signature analysis and vibration monitoring confirmed the same. In later months in a similar motor vibration monitoring predicted bearing failure and current signature analysis confirmed the same. In both the cases, after dismantling the motor, the predictions were found to be accurate. In this paper we will be discussing the accurate predictions of motor failures through use of multi condition monitoring tools with two case studies.

  12. Accurate masses of unstable rare earth isotopes by ISOLTRAP

    International Nuclear Information System (INIS)

    Beck, D.; Ames, F.; Audi, G.

    2000-05-01

    Direct mass measurements of neutron-deficient rare earth isotopes in the vicinity of 146 Gd were performed with the Penning trap mass spectrometer ISOLTRAP at ISOLDE/CERN. This paper reports on the measurement of more than 40 isotopes of the elements Pr, Nd, Pm, Sm, Eu, Dy and Ho, that have been measured with a typical accuracy of δm ∼ 14 keV. An atomic mass evaluation has been performed taking into account other experimental mass values via a least-squares adjustment. The results of the adjustment are discussed. (orig.)

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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 "1"8O and "1"7O isotopic abundance were kept approximately constant and the "1"8O - "1"7O 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 δ"2H correction parameter of A_2_H = 673 μK/(per thousand deviation of δ"2H from VSMOW) with a combined uncertainty of 4 μK (k = 1, or 1 s). (authors)

  14. Predictions and Verification of an Isotope Marine Boundary Layer Model

    Science.gov (United States)

    Feng, X.; Posmentier, E. S.; Sonder, L. J.; Fan, N.

    2017-12-01

    A one-dimensional (1D), steady state isotope marine boundary layer (IMBL) model is constructed. The model includes meteorologically important features absent in Craig and Gordon type models, namely height-dependent diffusion/mixing and convergence of subsiding external air. Kinetic isotopic fractionation results from this height-dependent diffusion which starts as pure molecular diffusion at the air-water interface and increases linearly with height due to turbulent mixing. The convergence permits dry, isotopically depleted air subsiding adjacent to the model column to mix into ambient air. In δD-δ18O space, the model results fill a quadrilateral, of which three sides represent 1) vapor in equilibrium with various sea surface temperatures (SSTs) (high d18O boundary of quadrilateral); 2) mixture of vapor in equilibrium with seawater and vapor in the subsiding air (lower boundary depleted in both D and 18O); and 3) vapor that has experienced the maximum possible kinetic fractionation (high δD upper boundary). The results can be plotted in d-excess vs. δ18O space, indicating that these processes all cause variations in d-excess of MBL vapor. In particular, due to relatively high d-excess in the descending air, mixing of this air into the MBL causes an increase in d-excess, even without kinetic isotope fractionation. The model is tested by comparison with seven datasets of marine vapor isotopic ratios, with excellent correspondence; >95% of observational data fall within the quadrilateral area predicted by the model. The distribution of observations also highlights the significant influence of vapor from the nearby converging descending air on isotopic variations in the MBL. At least three factors may explain the affect the isotopic composition of precipitation. The model can be applied to modern as well as paleo- climate conditions.

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

    Science.gov (United States)

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

    Science.gov (United States)

    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).

  17. Accurate approximation method for prediction of class I MHC affinities for peptides of length 8, 10 and 11 using prediction tools trained on 9mers

    DEFF Research Database (Denmark)

    Lundegaard, Claus; Lund, Ole; Nielsen, Morten

    2008-01-01

    Several accurate prediction systems have been developed for prediction of class I major histocompatibility complex (MHC):peptide binding. Most of these are trained on binding affinity data of primarily 9mer peptides. Here, we show how prediction methods trained on 9mer data can be used for accurate...

  18. Heart rate during basketball game play and volleyball drills accurately predicts oxygen uptake and energy expenditure.

    Science.gov (United States)

    Scribbans, T D; Berg, K; Narazaki, K; Janssen, I; Gurd, B J

    2015-09-01

    There is currently little information regarding the ability of metabolic prediction equations to accurately predict oxygen uptake and exercise intensity from heart rate (HR) during intermittent sport. The purpose of the present study was to develop and, cross-validate equations appropriate for accurately predicting oxygen cost (VO2) and energy expenditure from HR during intermittent sport participation. Eleven healthy adult males (19.9±1.1yrs) were recruited to establish the relationship between %VO2peak and %HRmax during low-intensity steady state endurance (END), moderate-intensity interval (MOD) and high intensity-interval exercise (HI), as performed on a cycle ergometer. Three equations (END, MOD, and HI) for predicting %VO2peak based on %HRmax were developed. HR and VO2 were directly measured during basketball games (6 male, 20.8±1.0 yrs; 6 female, 20.0±1.3yrs) and volleyball drills (12 female; 20.8±1.0yrs). Comparisons were made between measured and predicted VO2 and energy expenditure using the 3 equations developed and 2 previously published equations. The END and MOD equations accurately predicted VO2 and energy expenditure, while the HI equation underestimated, and the previously published equations systematically overestimated VO2 and energy expenditure. Intermittent sport VO2 and energy expenditure can be accurately predicted from heart rate data using either the END (%VO2peak=%HRmax x 1.008-17.17) or MOD (%VO2peak=%HRmax x 1.2-32) equations. These 2 simple equations provide an accessible and cost-effective method for accurate estimation of exercise intensity and energy expenditure during intermittent sport.

  19. Kinetic isotope effects in the CH4 + H→CH3 + H2 system. Predictions of the LMR six-body potential-energy reaction hypersurface

    International Nuclear Information System (INIS)

    Marriott, T.D.

    1976-01-01

    Scope of Study: The purpose of this study was two-fold. First, it served to test, in part, the usefulness of the LMR six-body potential-energy surface (LMR-PES) for transition-state theory predictions of the kinetic isotope effects for both the forward and reverse reactions of CH 4 + H reversible CH 3 + H 2 . In this regard the agreement between experimental and theoretical isotope effects, assuming the former to be accurate, provides information about the accuracy of the curvature of the potential energy surface for motion both parallel and perpendicular to the reaction coordinate. Second, these isotope effects were used to assess the validity of a number of qualitative and semi-quantitative interpretations of kinetic isotope effects developed in physical organic chemistry with regard to this reaction system. The force constants and geometries obtained numerically from the LMR-PES were found to produce reasonable harmonic approximations to the reactant normal mode frequencies. Neglecting tunneling, the LMR-PES reasonably reproduces the experimental k/sub H//k/sub D/ values for the reactions CH 4 + H(D), CH 3 + HD(DH) and CD 2 + HD(DH). Since previous theoretical treatments of primary deuterium kinetic isotope effects have neglected the bending normal mode frequencies, a semi-quantitative study of the effect of neglecting bending frequencies on the VP, EXC, and ZPE elements as well as the transition-state theory kinetic isotope effects was performed. The Swain-Schaad relationship between primary deuterium and tritium kinetic isotope effects was shown to hold to a reasonable degree of accuracy for the LMR-PES reaction system. A relationship between 13-carbon and 14-carbon kinetic isotope effects similar to the Swain-Schaad relationship was derived

  20. Reactor Fuel Isotopics and Code Validation for Nuclear Applications

    Energy Technology Data Exchange (ETDEWEB)

    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. PredictSNP: robust and accurate consensus classifier for prediction of disease-related mutations.

    Directory of Open Access Journals (Sweden)

    Jaroslav Bendl

    2014-01-01

    Full Text Available Single nucleotide variants represent a prevalent form of genetic variation. Mutations in the coding regions are frequently associated with the development of various genetic diseases. Computational tools for the prediction of the effects of mutations on protein function are very important for analysis of single nucleotide variants and their prioritization for experimental characterization. Many computational tools are already widely employed for this purpose. Unfortunately, their comparison and further improvement is hindered by large overlaps between the training datasets and benchmark datasets, which lead to biased and overly optimistic reported performances. In this study, we have constructed three independent datasets by removing all duplicities, inconsistencies and mutations previously used in the training of evaluated tools. The benchmark dataset containing over 43,000 mutations was employed for the unbiased evaluation of eight established prediction tools: MAPP, nsSNPAnalyzer, PANTHER, PhD-SNP, PolyPhen-1, PolyPhen-2, SIFT and SNAP. The six best performing tools were combined into a consensus classifier PredictSNP, resulting into significantly improved prediction performance, and at the same time returned results for all mutations, confirming that consensus prediction represents an accurate and robust alternative to the predictions delivered by individual tools. A user-friendly web interface enables easy access to all eight prediction tools, the consensus classifier PredictSNP and annotations from the Protein Mutant Database and the UniProt database. The web server and the datasets are freely available to the academic community at http://loschmidt.chemi.muni.cz/predictsnp.

  2. Simple and accurate measurement of carbamazepine in surface water by use of porous membrane-protected micro-solid-phase extraction coupled with isotope dilution mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Teo, Hui Ling [Chemical Metrology Division, Applied Sciences Group, Health Sciences Authority, 1 Science Park Road, #01-05/06, The Capricorn, Singapore Science Park II, Singapore 117528 (Singapore); Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore); Wong, Lingkai [Chemical Metrology Division, Applied Sciences Group, Health Sciences Authority, 1 Science Park Road, #01-05/06, The Capricorn, Singapore Science Park II, Singapore 117528 (Singapore); Liu, Qinde, E-mail: liu_qinde@hsa.gov.sg [Chemical Metrology Division, Applied Sciences Group, Health Sciences Authority, 1 Science Park Road, #01-05/06, The Capricorn, Singapore Science Park II, Singapore 117528 (Singapore); Teo, Tang Lin; Lee, Tong Kooi [Chemical Metrology Division, Applied Sciences Group, Health Sciences Authority, 1 Science Park Road, #01-05/06, The Capricorn, Singapore Science Park II, Singapore 117528 (Singapore); Lee, Hian Kee, E-mail: chmleehk@nus.edu.sg [Department of Chemistry, National University of Singapore, 3 Science Drive 3, Singapore 117543 (Singapore)

    2016-03-17

    To achieve fast and accurate analysis of carbamazepine in surface water, we developed a novel porous membrane-protected micro-solid-phase extraction (μ-SPE) method, followed by liquid chromatography-isotope dilution tandem mass spectrometry (LC-IDMS/MS) analysis. The μ-SPE device (∼0.8 × 1 cm) was fabricated by heat-sealing edges of a polypropylene membrane sheet to devise a bag enclosing the sorbent. The analytes (both carbamazepine and isotope-labelled carbamazepine) were first extracted by μ-SPE device in the sample (10 mL) via agitation, then desorbed in an organic solvent (1 mL) via ultrasonication. Several parameters such as organic solvent for pre-conditioning of μ-SPE device, amount of sorbent, adsorption time, and desorption solvent and time were investigated to optimize the μ-SPE efficiency. The optimized method has limits of detection and quantitation estimated to be 0.5 ng L{sup −1} and 1.6 ng L{sup −1}, respectively. Surface water samples spiked with different amounts of carbamazepine (close to 20, 500, and 1600 ng L{sup −1}, respectively) were analysed for the validation of method precision and accuracy. Good precision was obtained as demonstrated by relative standard deviations of 0.7% for the samples with concentrations of 500 and 1600 ng kg{sup −1}, and 5.8% for the sample with concentration of 20 ng kg{sup −1}. Good accuracy was also demonstrated by the relative recoveries in the range of 96.7%–103.5% for all samples with uncertainties of 1.1%–5.4%. Owing to the same chemical properties of carbamazepine and isotope-labelled carbamazepine, the isotope ratio in the μ-SPE procedure was accurately controlled. The use of μ-SPE coupled with IDMS analysis significantly facilitated the fast and accurate measurement of carbamazepine in surface water. - Highlights: • μ-SPE coupled with IDMS for the measurement of carbamazepine. • The method is the first report of coupling μ-SPE with IDMS. • μ-SPE is fast, time

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

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Joonhee; Jang, Eun-Sil; Kim, Byungjoo, E-mail: byungjoo@kriss.re.kr

    2013-07-17

    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.

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

    International Nuclear Information System (INIS)

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

    1991-01-01

    Carbon isotopic compositions of autotrophic organisms can be predicted based on recently established relationships between [CO 2 (aq)] and var-epsilon p , the isotopic fractionation accompanying carbon fixation. In both the Black Sea and the Cariaco Trench, where [CO 2 (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 HCO 3 -. 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

  5. Accurate determination of selected pesticides in soya beans by liquid chromatography coupled to isotope dilution mass spectrometry.

    Science.gov (United States)

    Huertas Pérez, J F; Sejerøe-Olsen, B; Fernández Alba, A R; Schimmel, H; Dabrio, M

    2015-05-01

    A sensitive, accurate and simple liquid chromatography coupled with mass spectrometry method for the determination of 10 selected pesticides in soya beans has been developed and validated. The method is intended for use during the characterization of selected pesticides in a reference material. In this process, high accuracy and appropriate uncertainty levels associated to the analytical measurements are of utmost importance. The analytical procedure is based on sample extraction by the use of a modified QuEChERS (quick, easy, cheap, effective, rugged, safe) extraction and subsequent clean-up of the extract with C18, PSA and Florisil. Analytes were separated on a C18 column using gradient elution with water-methanol/2.5 mM ammonium acetate mobile phase, and finally identified and quantified by triple quadrupole mass spectrometry in the multiple reaction monitoring mode (MRM). Reliable and accurate quantification of the analytes was achieved by means of stable isotope-labelled analogues employed as internal standards (IS) and calibration with pure substance solutions containing both, the isotopically labelled and native compounds. Exceptions were made for thiodicarb and malaoxon where the isotopically labelled congeners were not commercially available at the time of analysis. For the quantification of those compounds methomyl-(13)C2(15)N and malathion-D10 were used respectively. The method was validated according to the general principles covered by DG SANCO guidelines. However, validation criteria were set more stringently. Mean recoveries were in the range of 86-103% with RSDs lower than 8.1%. Repeatability and intermediate precision were in the range of 3.9-7.6% and 1.9-8.7% respectively. LODs were theoretically estimated and experimentally confirmed to be in the range 0.001-0.005 mg kg(-1) in the matrix, while LOQs established as the lowest spiking mass fractionation level were in the range 0.01-0.05 mg kg(-1). The method reliably identifies and quantifies the

  6. A new, accurate predictive model for incident hypertension.

    Science.gov (United States)

    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

    2013-11-01

    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. The primary study population consisted of 1605 normotensive individuals aged 20-79 years with 5-year follow-up from the population-based study, that is the Study of Health in Pomerania (SHIP). The initial set was randomly split into a training and a testing set. We used a probabilistic graphical model applying a Bayesian network to create a predictive model for incident hypertension and compared the predictive performance with the established Framingham risk score for hypertension. Finally, the model was validated in 2887 participants from INTER99, a Danish community-based intervention study. In the training set of SHIP data, the Bayesian network used a small subset of relevant baseline features including age, mean arterial pressure, rs16998073, serum glucose and urinary albumin concentrations. Furthermore, we detected relevant interactions between age and serum glucose as well as between rs16998073 and urinary albumin concentrations [area under the receiver operating characteristic (AUC 0.76)]. The model was confirmed in the SHIP validation set (AUC 0.78) and externally replicated in INTER99 (AUC 0.77). Compared to the established Framingham risk score for hypertension, the predictive performance of the new model was similar in the SHIP validation set and moderately better in INTER99. Data mining procedures identified a predictive model for incident hypertension, which included innovative and easy-to-measure variables. The findings promise great applicability in screening settings and clinical practice.

  7. Modeling Equilibrium Fe Isotope Fractionation in Fe-Organic Complexes: Implications for the use of Fe Isotopes as a Biomarker and Trends Based on the Properties of Bound Ligands

    Science.gov (United States)

    Domagal-Goldman, S.; Kubicki, J. D.

    2006-05-01

    Fe Isotopes have been proposed as a useful tracer of biological and geochemical processes. Key to understanding the effects these various processes have on Fe isotopes is accurate modeling of the reactions responsible for the isotope fractionations. In this study, we examined the theoretical basis for the claims that Fe isotopes can be used as a biomarker. This was done by using molecular orbital/density functional theory (MO/DFT) calculations to predict the equilibrium fractionation of Fe isotopes due to changes in the redox state and the bonding environment of Fe. Specifically, we predicted vibrational frequencies for iron desferrioxamine (Fe-DFOB), iron triscatechol (Fe(cat)3), iron trisoxalate (Fe(ox)3), and hexaaquo iron (Fe(H2O)6) for complexes containing both ferrous (Fe2+) and ferric (Fe3+) iron. Using these vibrational frequencies, we then predicted fractionation factors between these six complexes. The predicted fractionation factors resulting from changes in the redox state of Fe fell in the range 2.5- 3.5‰. The fractionation factors resulting from changes in the bonding environment of Fe ranged from 0.2 to 1.4‰. These results indicate that changes in the bonding strength of Fe ligands are less important to Fe isotope fractionation processes than are changes to the redox state of Fe. The implications for use of Fe as a tracer of biological processes is clear: abiological redox changes must be ruled out in a sample before Fe isotopes are considered as a potential biomarker. Furthermore, the use of Fe isotopes to measure the redox state of the Earths surface environment through time is supported by this work, since changes in the redox state of Fe appear to be the more important driver of isotopic fractionations. In addition to the large differences between redox-driven fractionations and ligand-driven fractionations, we will also show general trends in the demand for heavy Fe isotopes as a function of properties of the bound ligand. This will help the

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

    Science.gov (United States)

    Deng, Xin; Gumm, Jordan; Karki, Suman; Eickholt, Jesse; Cheng, Jianlin

    2015-07-07

    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.

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

    Directory of Open Access Journals (Sweden)

    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.

  10. Multi-fidelity machine learning models for accurate bandgap predictions of solids

    International Nuclear Information System (INIS)

    Pilania, Ghanshyam; Gubernatis, James E.; Lookman, Turab

    2016-01-01

    Here, we present a multi-fidelity co-kriging statistical learning framework that combines variable-fidelity quantum mechanical calculations of bandgaps to generate a machine-learned model that enables low-cost accurate predictions of the bandgaps at the highest fidelity level. Additionally, the adopted Gaussian process regression formulation allows us to predict the underlying uncertainties as a measure of our confidence in the predictions. In using a set of 600 elpasolite compounds as an example dataset and using semi-local and hybrid exchange correlation functionals within density functional theory as two levels of fidelities, we demonstrate the excellent learning performance of the method against actual high fidelity quantum mechanical calculations of the bandgaps. The presented statistical learning method is not restricted to bandgaps or electronic structure methods and extends the utility of high throughput property predictions in a significant way.

  11. Position-specific isotope modeling of organic micropollutants transformation through different reaction pathways

    International Nuclear Information System (INIS)

    Jin, Biao; Rolle, Massimo

    2016-01-01

    The degradation of organic micropollutants occurs via different reaction pathways. Compound specific isotope analysis is a valuable tool to identify such degradation pathways in different environmental systems. We propose a mechanism-based modeling approach that provides a quantitative framework to simultaneously evaluate concentration as well as bulk and position-specific multi-element isotope evolution during the transformation of organic micropollutants. The model explicitly simulates position-specific isotopologues for those atoms that experience isotope effects and, thereby, provides a mechanistic description of isotope fractionation occurring at different molecular positions. To demonstrate specific features of the modeling approach, we simulated the degradation of three selected organic micropollutants: dichlorobenzamide (BAM), isoproturon (IPU) and diclofenac (DCF). The model accurately reproduces the multi-element isotope data observed in previous experimental studies. Furthermore, it precisely captures the dual element isotope trends characteristic of different reaction pathways as well as their range of variation consistent with observed bulk isotope fractionation. It was also possible to directly validate the model capability to predict the evolution of position-specific isotope ratios with available experimental data. Therefore, the approach is useful both for a mechanism-based evaluation of experimental results and as a tool to explore transformation pathways in scenarios for which position-specific isotope data are not yet available. - Highlights: • Mechanism-based, position-specific isotope modeling of micropollutants degradation. • Simultaneous description of concentration and primary and secondary isotope effects. • Key features of the model are demonstrated with three illustrative examples. • Model as a tool to explore reaction mechanisms and to design experiments. - We propose a modeling approach incorporating mechanistic information and

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

    Directory of Open Access Journals (Sweden)

    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.

  13. Differential contribution of visual and auditory information to accurately predict the direction and rotational motion of a visual stimulus.

    Science.gov (United States)

    Park, Seoung Hoon; Kim, Seonjin; Kwon, MinHyuk; Christou, Evangelos A

    2016-03-01

    Vision and auditory information are critical for perception and to enhance the ability of an individual to respond accurately to a stimulus. However, it is unknown whether visual and auditory information contribute differentially to identify the direction and rotational motion of the stimulus. The purpose of this study was to determine the ability of an individual to accurately predict the direction and rotational motion of the stimulus based on visual and auditory information. In this study, we recruited 9 expert table-tennis players and used table-tennis service as our experimental model. Participants watched recorded services with different levels of visual and auditory information. The goal was to anticipate the direction of the service (left or right) and the rotational motion of service (topspin, sidespin, or cut). We recorded their responses and quantified the following outcomes: (i) directional accuracy and (ii) rotational motion accuracy. The response accuracy was the accurate predictions relative to the total number of trials. The ability of the participants to predict the direction of the service accurately increased with additional visual information but not with auditory information. In contrast, the ability of the participants to predict the rotational motion of the service accurately increased with the addition of auditory information to visual information but not with additional visual information alone. In conclusion, this finding demonstrates that visual information enhances the ability of an individual to accurately predict the direction of the stimulus, whereas additional auditory information enhances the ability of an individual to accurately predict the rotational motion of stimulus.

  14. Isotopes accumulation in the thermal column of TRIGA reactor

    International Nuclear Information System (INIS)

    Iorgulis, C.; Diaconu, D.; Gugiu, D.; Csaba, R.

    2013-01-01

    The correlation of impurity observed in the virgin graphite and radionuclide content and activities measured in the irradiated graphite needs to know the irradiated history. This is a challenging process if impurity content and irradiation conditions are not accurately known. This is the case of the irradiated graphite in the thermal column of Institute for Nuclear Research Pitesti (INR)14 MW TRIGA reactor. To overcome incomplete impurity content and the unknown position in the column of the measured irradiated graphite available for characterisation and comparison, a set of preliminary simulations were performed. Following Eu 152 /Eu 154 ration they allowed the estimation of an impurity content and irradiation conditions leading to measured activities. Based on these data the radio-isotope accumulation in different positions in the thermal column was predicted. Modelling performed by INR used advanced prediction packages (e.g. WIMS, MCNP ORIGEN-S from Scale 5) to assess the isotopic content of MTR graphite types with irradiation history specific for a TRIGA research reactor. Some certain calculations points from the column were selected in order to model the burnup and isotopes productions using ORIGEN from SCALE code system. (authors)

  15. Tritium isotopic exchange in air detritiation dryers

    International Nuclear Information System (INIS)

    Everatt, A.E.; Johnson, R.E.; Senohrabek, J.A.; Shultz, C.M.

    1989-02-01

    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 H 2 O 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 H 2 O 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

  16. Searching for an Accurate Marker-Based Prediction of an Individual Quantitative Trait in Molecular Plant Breeding.

    Science.gov (United States)

    Fu, Yong-Bi; Yang, Mo-Hua; Zeng, Fangqin; Biligetu, Bill

    2017-01-01

    Molecular plant breeding with the aid of molecular markers has played an important role in modern plant breeding over the last two decades. Many marker-based predictions for quantitative traits have been made to enhance parental selection, but the trait prediction accuracy remains generally low, even with the aid of dense, genome-wide SNP markers. To search for more accurate trait-specific prediction with informative SNP markers, we conducted a literature review on the prediction issues in molecular plant breeding and on the applicability of an RNA-Seq technique for developing function-associated specific trait (FAST) SNP markers. To understand whether and how FAST SNP markers could enhance trait prediction, we also performed a theoretical reasoning on the effectiveness of these markers in a trait-specific prediction, and verified the reasoning through computer simulation. To the end, the search yielded an alternative to regular genomic selection with FAST SNP markers that could be explored to achieve more accurate trait-specific prediction. Continuous search for better alternatives is encouraged to enhance marker-based predictions for an individual quantitative trait in molecular plant breeding.

  17. A Novel Fibrosis Index Comprising a Non-Cholesterol Sterol Accurately Predicts HCV-Related Liver Cirrhosis

    DEFF Research Database (Denmark)

    Ydreborg, Magdalena; Lisovskaja, Vera; Lagging, Martin

    2014-01-01

    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...

  18. Equilibrium properties of dense hydrogen isotope gases based on the theory of simple fluids.

    Science.gov (United States)

    Kowalczyk, Piotr; MacElroy, J M D

    2006-08-03

    We present a new method for the prediction of the equilibrium properties of dense gases containing hydrogen isotopes. The proposed approach combines the Feynman-Hibbs effective potential method and a deconvolution scheme introduced by Weeks et al. The resulting equations of state and the chemical potentials as functions of pressure for each of the hydrogen isotope gases depend on a single set of Lennard-Jones parameters. In addition to its simplicity, the proposed method with optimized Lennard-Jones potential parameters accurately describes the equilibrium properties of hydrogen isotope fluids in the regime of moderate temperatures and pressures. The present approach should find applications in the nonlocal density functional theory of inhomogeneous quantum fluids and should also be of particular relevance to hydrogen (clean energy) storage and to the separation of quantum isotopes by novel nanomaterials.

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

    DEFF Research Database (Denmark)

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

    2012-01-01

    Current genomic screens for noncoding RNAs (ncRNAs) predict a large number of genomic regions containing potential structural ncRNAs. The analysis of these data requires highly accurate prediction of ncRNA boundaries and discrimination of promising candidate ncRNAs from weak predictions. Existing...... methods struggle with these goals because they rely on sequence-based multiple sequence alignments, which regularly misalign RNA structure and therefore do not support identification of structural similarities. To overcome this limitation, we compute columnwise and global reliabilities of alignments based...... 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 used nc...

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

    Energy Technology Data Exchange (ETDEWEB)

    Gourgiotis, A.; Isnard, H.; Aubert, M.; Dupont, E.; AlMahamid, I.; Cassette, P.; Panebianco, S.; Letourneau, A.; Chartier, F.; Tian, G.; Rao, L.; Lukens, W.

    2011-02-01

    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 {sup 248}Cm ({approx}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.

  1. Existing and emerging technologies for measuring stable isotope labelled retinol in biological samples: isotope dilution analysis of body retinol stores.

    Science.gov (United States)

    Preston, Tom

    2014-01-01

    This paper discusses some of the recent improvements in instrumentation used for stable isotope tracer measurements in the context of measuring retinol stores, in vivo. Tracer costs, together with concerns that larger tracer doses may perturb the parameter under study, demand that ever more sensitive mass spectrometric techniques are developed. GCMS is the most widely used technique. It has high sensitivity in terms of sample amount and uses high resolution GC, yet its ability to detect low isotope ratios is limited by background noise. LCMSMS may become more accessible for tracer studies. Its ability to measure low level stable isotope tracers may prove superior to GCMS, but it is isotope ratio MS (IRMS) that has been designed specifically for low level stable isotope analysis through accurate analysis of tracer:tracee ratios (the tracee being the unlabelled species). Compound-specific isotope analysis, where GC is interfaced to IRMS, is gaining popularity. Here, individual 13C-labelled compounds are separated by GC, combusted to CO2 and transferred on-line for ratiometric analysis by IRMS at the ppm level. However, commercially-available 13C-labelled retinol tracers are 2 - 4 times more expensive than deuterated tracers. For 2H-labelled compounds, GC-pyrolysis-IRMS has now become more generally available as an operating mode on the same IRMS instrument. Here, individual compounds are separated by GC and pyrolysed to H2 at high temperature for analysis by IRMS. It is predicted that GC-pyrolysis-IRMS will facilitate low level tracer procedures to measure body retinol stores, as has been accomplished in the case of fatty acids and amino acids. Sample size requirements for GC-P-IRMS may exceed those of GCMS, but this paper discusses sample preparation procedures and predicts improvements, particularly in the efficiency of sample introduction.

  2. Do Dual-Route Models Accurately Predict Reading and Spelling Performance in Individuals with Acquired Alexia and Agraphia?

    OpenAIRE

    Rapcsak, Steven Z.; Henry, Maya L.; Teague, Sommer L.; Carnahan, Susan D.; Beeson, Pélagie M.

    2007-01-01

    Coltheart and colleagues (Coltheart, Rastle, Perry, Langdon, & Ziegler, 2001; Castles, Bates, & Coltheart, 2006) have demonstrated that an equation derived from dual-route theory accurately predicts reading performance in young normal readers and in children with reading impairment due to developmental dyslexia or stroke. In this paper we present evidence that the dual-route equation and a related multiple regression model also accurately predict both reading and spelling performance in adult...

  3. Towards accurate performance prediction of a vertical axis wind turbine operating at different tip speed ratios

    NARCIS (Netherlands)

    Rezaeiha, A.; Kalkman, I.; Blocken, B.J.E.

    2017-01-01

    Accurate prediction of the performance of a vertical-axis wind turbine (VAWT) using CFD simulation requires the employment of a sufficiently fine azimuthal increment (dθ) combined with a mesh size at which essential flow characteristics can be accurately resolved. Furthermore, the domain size needs

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

    International Nuclear Information System (INIS)

    Boksteen, Sowande Z.; Buijtenen, Jos P. van; Pecnik, Rene; Vecht, Dick van der

    2014-01-01

    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

  5. Accurate Holdup Calculations with Predictive Modeling & Data Integration

    Energy Technology Data Exchange (ETDEWEB)

    Azmy, Yousry [North Carolina State Univ., Raleigh, NC (United States). Dept. of Nuclear Engineering; Cacuci, Dan [Univ. of South Carolina, Columbia, SC (United States). Dept. of Mechanical Engineering

    2017-04-03

    In facilities that process special nuclear material (SNM) it is important to account accurately for the fissile material that enters and leaves the plant. Although there are many stages and processes through which materials must be traced and measured, the focus of this project is material that is “held-up” in equipment, pipes, and ducts during normal operation and that can accumulate over time into significant quantities. Accurately estimating the holdup is essential for proper SNM accounting (vis-à-vis nuclear non-proliferation), criticality and radiation safety, waste management, and efficient plant operation. Usually it is not possible to directly measure the holdup quantity and location, so these must be inferred from measured radiation fields, primarily gamma and less frequently neutrons. Current methods to quantify holdup, i.e. Generalized Geometry Holdup (GGH), primarily rely on simple source configurations and crude radiation transport models aided by ad hoc correction factors. This project seeks an alternate method of performing measurement-based holdup calculations using a predictive model that employs state-of-the-art radiation transport codes capable of accurately simulating such situations. Inverse and data assimilation methods use the forward transport model to search for a source configuration that best matches the measured data and simultaneously provide an estimate of the level of confidence in the correctness of such configuration. In this work the holdup problem is re-interpreted as an inverse problem that is under-determined, hence may permit multiple solutions. A probabilistic approach is applied to solving the resulting inverse problem. This approach rates possible solutions according to their plausibility given the measurements and initial information. This is accomplished through the use of Bayes’ Theorem that resolves the issue of multiple solutions by giving an estimate of the probability of observing each possible solution. To use

  6. Fast and Accurate Prediction of Stratified Steel Temperature During Holding Period of Ladle

    Science.gov (United States)

    Deodhar, Anirudh; Singh, Umesh; Shukla, Rishabh; Gautham, B. P.; Singh, Amarendra K.

    2017-04-01

    Thermal stratification of liquid steel in a ladle during the holding period and the teeming operation has a direct bearing on the superheat available at the caster and hence on the caster set points such as casting speed and cooling rates. The changes in the caster set points are typically carried out based on temperature measurements at the end of tundish outlet. Thermal prediction models provide advance knowledge of the influence of process and design parameters on the steel temperature at various stages. Therefore, they can be used in making accurate decisions about the caster set points in real time. However, this requires both fast and accurate thermal prediction models. In this work, we develop a surrogate model for the prediction of thermal stratification using data extracted from a set of computational fluid dynamics (CFD) simulations, pre-determined using design of experiments technique. Regression method is used for training the predictor. The model predicts the stratified temperature profile instantaneously, for a given set of process parameters such as initial steel temperature, refractory heat content, slag thickness, and holding time. More than 96 pct of the predicted values are within an error range of ±5 K (±5 °C), when compared against corresponding CFD results. Considering its accuracy and computational efficiency, the model can be extended for thermal control of casting operations. This work also sets a benchmark for developing similar thermal models for downstream processes such as tundish and caster.

  7. Accurate prediction of the enthalpies of formation for xanthophylls.

    Science.gov (United States)

    Lii, Jenn-Huei; Liao, Fu-Xing; Hu, Ching-Han

    2011-11-30

    This study investigates the applications of computational approaches in the prediction of enthalpies of formation (ΔH(f)) for C-, H-, and O-containing compounds. Molecular mechanics (MM4) molecular mechanics method, density functional theory (DFT) combined with the atomic equivalent (AE) and group equivalent (GE) schemes, and DFT-based correlation corrected atomization (CCAZ) were used. We emphasized on the application to xanthophylls, C-, H-, and O-containing carotenoids which consist of ∼ 100 atoms and extended π-delocaization systems. Within the training set, MM4 predictions are more accurate than those obtained using AE and GE; however a systematic underestimation was observed in the extended systems. ΔH(f) for the training set molecules predicted by CCAZ combined with DFT are in very good agreement with the G3 results. The average absolute deviations (AADs) of CCAZ combined with B3LYP and MPWB1K are 0.38 and 0.53 kcal/mol compared with the G3 data, and are 0.74 and 0.69 kcal/mol compared with the available experimental data, respectively. Consistency of the CCAZ approach for the selected xanthophylls is revealed by the AAD of 2.68 kcal/mol between B3LYP-CCAZ and MPWB1K-CCAZ. Copyright © 2011 Wiley Periodicals, Inc.

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

    International Nuclear Information System (INIS)

    Henderson-Sellers, A.; Chambers, S.; McGuffie, K.

    2002-01-01

    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)

  9. Searching for an Accurate Marker-Based Prediction of an Individual Quantitative Trait in Molecular Plant Breeding

    Directory of Open Access Journals (Sweden)

    Yong-Bi Fu

    2017-07-01

    Full Text Available Molecular plant breeding with the aid of molecular markers has played an important role in modern plant breeding over the last two decades. Many marker-based predictions for quantitative traits have been made to enhance parental selection, but the trait prediction accuracy remains generally low, even with the aid of dense, genome-wide SNP markers. To search for more accurate trait-specific prediction with informative SNP markers, we conducted a literature review on the prediction issues in molecular plant breeding and on the applicability of an RNA-Seq technique for developing function-associated specific trait (FAST SNP markers. To understand whether and how FAST SNP markers could enhance trait prediction, we also performed a theoretical reasoning on the effectiveness of these markers in a trait-specific prediction, and verified the reasoning through computer simulation. To the end, the search yielded an alternative to regular genomic selection with FAST SNP markers that could be explored to achieve more accurate trait-specific prediction. Continuous search for better alternatives is encouraged to enhance marker-based predictions for an individual quantitative trait in molecular plant breeding.

  10. Searching for an Accurate Marker-Based Prediction of an Individual Quantitative Trait in Molecular Plant Breeding

    Science.gov (United States)

    Fu, Yong-Bi; Yang, Mo-Hua; Zeng, Fangqin; Biligetu, Bill

    2017-01-01

    Molecular plant breeding with the aid of molecular markers has played an important role in modern plant breeding over the last two decades. Many marker-based predictions for quantitative traits have been made to enhance parental selection, but the trait prediction accuracy remains generally low, even with the aid of dense, genome-wide SNP markers. To search for more accurate trait-specific prediction with informative SNP markers, we conducted a literature review on the prediction issues in molecular plant breeding and on the applicability of an RNA-Seq technique for developing function-associated specific trait (FAST) SNP markers. To understand whether and how FAST SNP markers could enhance trait prediction, we also performed a theoretical reasoning on the effectiveness of these markers in a trait-specific prediction, and verified the reasoning through computer simulation. To the end, the search yielded an alternative to regular genomic selection with FAST SNP markers that could be explored to achieve more accurate trait-specific prediction. Continuous search for better alternatives is encouraged to enhance marker-based predictions for an individual quantitative trait in molecular plant breeding. PMID:28729875

  11. XenoSite: accurately predicting CYP-mediated sites of metabolism with neural networks.

    Science.gov (United States)

    Zaretzki, Jed; Matlock, Matthew; Swamidass, S Joshua

    2013-12-23

    Understanding how xenobiotic molecules are metabolized is important because it influences the safety, efficacy, and dose of medicines and how they can be modified to improve these properties. The cytochrome P450s (CYPs) are proteins responsible for metabolizing 90% of drugs on the market, and many computational methods can predict which atomic sites of a molecule--sites of metabolism (SOMs)--are modified during CYP-mediated metabolism. This study improves on prior methods of predicting CYP-mediated SOMs by using new descriptors and machine learning based on neural networks. The new method, XenoSite, is faster to train and more accurate by as much as 4% or 5% for some isozymes. Furthermore, some "incorrect" predictions made by XenoSite were subsequently validated as correct predictions by revaluation of the source literature. Moreover, XenoSite output is interpretable as a probability, which reflects both the confidence of the model that a particular atom is metabolized and the statistical likelihood that its prediction for that atom is correct.

  12. An Investigation into the Relationship Between Distillate Yield and Stable Isotope Fractionation

    Science.gov (United States)

    Sowers, T.; Wagner, A. J.

    2016-12-01

    Recent breakthroughs in laser spectrometry have allowed for faster, more efficient analyses of stable isotopic ratios in water samples. Commercially available instruments from Los Gatos Research and Picarro allow users to quickly analyze a wide range of samples, from seawater to groundwater, with accurate isotope ratios of D/H to within ± 0.2 ‰ and 18O/16O to within ± 0.03 ‰. While these instruments have increased the efficiency of stable isotope laboratories, they come with some major limitations, such as not being able to analyze hypersaline waters. The Los Gatos Research Liquid Water Isotope Analyzer (LWIA) can accurately and consistently measure the stable isotope ratios in waters with salinities ranging from 0 to 4 grams per liter (0 to 40 parts per thousand). In order to analyze water samples with salinities greater than 4 grams per liter, however, it was necessary to develop a consistent method through which to reduce salinity while causing as little fractionation as possible. Using a consistent distillation method, predictable fractionation of δ 18O and δ 2 H values was found to occur. This fractionation occurs according to a linear relationship with respect to the percent yield of the water in the sample. Using this method, samples with high salinity can be analyzed using laser spectrometry instruments, thereby enabling laboratories with Los Gatos or Picarro instruments to analyze those samples in house without having to dilute them using labor-intensive in-house standards or expensive premade standards.

  13. Accurate and approximate thermal rate constants for polyatomic chemical reactions

    International Nuclear Information System (INIS)

    Nyman, Gunnar

    2007-01-01

    In favourable cases it is possible to calculate thermal rate constants for polyatomic reactions to high accuracy from first principles. Here, we discuss the use of flux correlation functions combined with the multi-configurational time-dependent Hartree (MCTDH) approach to efficiently calculate cumulative reaction probabilities and thermal rate constants for polyatomic chemical reactions. Three isotopic variants of the H 2 + CH 3 → CH 4 + H reaction are used to illustrate the theory. There is good agreement with experimental results although the experimental rates generally are larger than the calculated ones, which are believed to be at least as accurate as the experimental rates. Approximations allowing evaluation of the thermal rate constant above 400 K are treated. It is also noted that for the treated reactions, transition state theory (TST) gives accurate rate constants above 500 K. TST theory also gives accurate results for kinetic isotope effects in cases where the mass of the transfered atom is unchanged. Due to neglect of tunnelling, TST however fails below 400 K if the mass of the transferred atom changes between the isotopic reactions

  14. A rapid and accurate approach for prediction of interactomes from co-elution data (PrInCE).

    Science.gov (United States)

    Stacey, R Greg; Skinnider, Michael A; Scott, Nichollas E; Foster, Leonard J

    2017-10-23

    An organism's protein interactome, or complete network of protein-protein interactions, defines the protein complexes that drive cellular processes. Techniques for studying protein complexes have traditionally applied targeted strategies such as yeast two-hybrid or affinity purification-mass spectrometry to assess protein interactions. However, given the vast number of protein complexes, more scalable methods are necessary to accelerate interaction discovery and to construct whole interactomes. We recently developed a complementary technique based on the use of protein correlation profiling (PCP) and stable isotope labeling in amino acids in cell culture (SILAC) to assess chromatographic co-elution as evidence of interacting proteins. Importantly, PCP-SILAC is also capable of measuring protein interactions simultaneously under multiple biological conditions, allowing the detection of treatment-specific changes to an interactome. Given the uniqueness and high dimensionality of co-elution data, new tools are needed to compare protein elution profiles, control false discovery rates, and construct an accurate interactome. Here we describe a freely available bioinformatics pipeline, PrInCE, for the analysis of co-elution data. PrInCE is a modular, open-source library that is computationally inexpensive, able to use label and label-free data, and capable of detecting tens of thousands of protein-protein interactions. Using a machine learning approach, PrInCE offers greatly reduced run time, more predicted interactions at the same stringency, prediction of protein complexes, and greater ease of use over previous bioinformatics tools for co-elution data. PrInCE is implemented in Matlab (version R2017a). Source code and standalone executable programs for Windows and Mac OSX are available at https://github.com/fosterlab/PrInCE , where usage instructions can be found. An example dataset and output are also provided for testing purposes. PrInCE is the first fast and easy

  15. Microbiome Data Accurately Predicts the Postmortem Interval Using Random Forest Regression Models

    Directory of Open Access Journals (Sweden)

    Aeriel Belk

    2018-02-01

    Full Text Available Death investigations often include an effort to establish the postmortem interval (PMI in cases in which the time of death is uncertain. The postmortem interval can lead to the identification of the deceased and the validation of witness statements and suspect alibis. Recent research has demonstrated that microbes provide an accurate clock that starts at death and relies on ecological change in the microbial communities that normally inhabit a body and its surrounding environment. Here, we explore how to build the most robust Random Forest regression models for prediction of PMI by testing models built on different sample types (gravesoil, skin of the torso, skin of the head, gene markers (16S ribosomal RNA (rRNA, 18S rRNA, internal transcribed spacer regions (ITS, and taxonomic levels (sequence variants, species, genus, etc.. We also tested whether particular suites of indicator microbes were informative across different datasets. Generally, results indicate that the most accurate models for predicting PMI were built using gravesoil and skin data using the 16S rRNA genetic marker at the taxonomic level of phyla. Additionally, several phyla consistently contributed highly to model accuracy and may be candidate indicators of PMI.

  16. Hot vacuum extraction-isotopic dilution mass spectrometry for determination of hydrogen isotopes in zircaloys

    International Nuclear Information System (INIS)

    Shi, Y.; Leeson, P.K.; Wilkin, D.; Britton, A.; Macleod, R.

    2016-01-01

    A hot vacuum extraction-isotope dilution mass spectrometry (HVE-IDMS) was studied for determination of hydrogen isotopes in zirconium metal and alloys as nuclear reactor materials. A theoretical assessment of the completeness of the extraction of hydrogen isotopes under the chosen condition was carried out based on the hydrogen and deuterium solubility data for zirconium. The optimal isotopic spiking condition for conventional IDMS was further explored for the special case IDMS where the isotope abundance of the samples is varied and non-natural. Applying the optimal conditions, the accurate IDMS determination was realized. The agreement between the measured values and the certified or prepared values of standard reference materials and homemade standard materials validate the method developed. (author)

  17. Towards Accurate Prediction of Unbalance Response, Oil Whirl and Oil Whip of Flexible Rotors Supported by Hydrodynamic Bearings

    Directory of Open Access Journals (Sweden)

    Rob Eling

    2016-09-01

    Full Text Available Journal bearings are used to support rotors in a wide range of applications. In order to ensure reliable operation, accurate analyses of these rotor-bearing systems are crucial. Coupled analysis of the rotor and the journal bearing is essential in the case that the rotor is flexible. The accuracy of prediction of the model at hand depends on its comprehensiveness. In this study, we construct three bearing models of increasing modeling comprehensiveness and use these to predict the response of two different rotor-bearing systems. The main goal is to evaluate the correlation with measurement data as a function of modeling comprehensiveness: 1D versus 2D pressure prediction, distributed versus lumped thermal model, Newtonian versus non-Newtonian fluid description and non-mass-conservative versus mass-conservative cavitation description. We conclude that all three models predict the existence of critical speeds and whirl for both rotor-bearing systems. However, the two more comprehensive models in general show better correlation with measurement data in terms of frequency and amplitude. Furthermore, we conclude that a thermal network model comprising temperature predictions of the bearing surroundings is essential to obtain accurate predictions. The results of this study aid in developing accurate and computationally-efficient models of flexible rotors supported by plain journal bearings.

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

    DEFF Research Database (Denmark)

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

    2014-01-01

    and 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......In the past decade, photonic crystal resonant reflectors have been increasingly used as the basis for label-free biochemical assays in lab-on-a-chip applications. In both designing and interpreting experimental results, an accurate model describing the optical behavior of such structures...... is essential. Here, an analytical method for precisely predicting the absolute positions of resonantly reflected wavelengths is presented. The model is experimentally verified to be highly accurate using nanoreplicated, polymer-based photonic crystal grating reflectors with varying grating periods...

  19. Simulation of dual carbon-bromine stable isotope fractionation during 1,2-dibromoethane degradation.

    Science.gov (United States)

    Jin, Biao; Nijenhuis, Ivonne; Rolle, Massimo

    2018-06-01

    We performed a model-based investigation to simultaneously predict the evolution of concentration, as well as stable carbon and bromine isotope fractionation during 1,2-dibromoethane (EDB, ethylene dibromide) transformation in a closed system. The modelling approach considers bond-cleavage mechanisms during different reactions and allows evaluating dual carbon-bromine isotopic signals for chemical and biotic reactions, including aerobic and anaerobic biological transformation, dibromoelimination by Zn(0) and alkaline hydrolysis. The proposed model allowed us to accurately simulate the evolution of concentrations and isotope data observed in a previous laboratory study and to successfully identify different reaction pathways. Furthermore, we illustrated the model capabilities in degradation scenarios involving complex reaction systems. Specifically, we examined (i) the case of sequential multistep transformation of EDB and the isotopic evolution of the parent compound, the intermediate and the reaction product and (ii) the case of parallel competing abiotic pathways of EDB transformation in alkaline solution.

  20. Meta-analytic approach to the accurate prediction of secreted virulence effectors in gram-negative bacteria

    Directory of Open Access Journals (Sweden)

    Sato Yoshiharu

    2011-11-01

    Full Text Available Abstract Background Many pathogens use a type III secretion system to translocate virulence proteins (called effectors in order to adapt to the host environment. To date, many prediction tools for effector identification have been developed. However, these tools are insufficiently accurate for producing a list of putative effectors that can be applied directly for labor-intensive experimental verification. This also suggests that important features of effectors have yet to be fully characterized. Results In this study, we have constructed an accurate approach to predicting secreted virulence effectors from Gram-negative bacteria. This consists of a support vector machine-based discriminant analysis followed by a simple criteria-based filtering. The accuracy was assessed by estimating the average number of true positives in the top-20 ranking in the genome-wide screening. In the validation, 10 sets of 20 training and 20 testing examples were randomly selected from 40 known effectors of Salmonella enterica serovar Typhimurium LT2. On average, the SVM portion of our system predicted 9.7 true positives from 20 testing examples in the top-20 of the prediction. Removal of the N-terminal instability, codon adaptation index and ProtParam indices decreased the score to 7.6, 8.9 and 7.9, respectively. These discrimination features suggested that the following characteristics of effectors had been uncovered: unstable N-terminus, non-optimal codon usage, hydrophilic, and less aliphathic. The secondary filtering process represented by coexpression analysis and domain distribution analysis further refined the average true positive counts to 12.3. We further confirmed that our system can correctly predict known effectors of P. syringae DC3000, strongly indicating its feasibility. Conclusions We have successfully developed an accurate prediction system for screening effectors on a genome-wide scale. We confirmed the accuracy of our system by external validation

  1. Accurate multiplicity scaling in isotopically conjugate reactions

    International Nuclear Information System (INIS)

    Golokhvastov, A.I.

    1989-01-01

    The generation of accurate scaling of mutiplicity distributions is presented. The distributions of π - mesons (negative particles) and π + mesons in different nucleon-nucleon interactions (PP, NP and NN) are described by the same universal function Ψ(z) and the same energy dependence of the scale parameter which determines the stretching factor for the unit function Ψ(z) to obtain the desired multiplicity distribution. 29 refs.; 6 figs

  2. Equation-of-state for fluids at high densities-hydrogen isotope measurements and thermodynamic derivations

    International Nuclear Information System (INIS)

    Liebenberg, D.H.; Mills, R.L.; Bronson, J.C.

    1977-01-01

    Hydrogen isotopes play an important role in energy technologies, in particular, the compression to high densities for initiation of controlled thermonuclear fusion energy. At high densities the properties of the compressed hydrogen isotopes depart drastically from ideal thermodynamic predictions. The measurement of accurate data including the author's own recent measurements of n-H 2 and n-D 2 in the range 75 to 300 K and 0.2 to 2.0 GPa (2 to 20 kbar) is reviewed. An equation-of-state of the Benedict type is fit to these data with a double-process least-squares computer program. The results are reviewed and compared with existing data and with a variety of theoretical work reported for fluid hydrogens. A new heuristic correlation is presented for simplicity in predicting volumes and sound velocity at high pressures. 9 figures, 1 table

  3. pH-dependent equilibrium isotope fractionation associated with the compound specific nitrogen and carbon isotope analysis of substituted anilines by SPME-GC/IRMS.

    Science.gov (United States)

    Skarpeli-Liati, Marita; Turgeon, Aurora; Garr, Ashley N; Arnold, William A; Cramer, Christopher J; Hofstetter, Thomas B

    2011-03-01

    Solid-phase microextraction (SPME) coupled to gas chromatography/isotope ratio mass spectrometry (GC/IRMS) was used to elucidate the effects of N-atom protonation on the analysis of N and C isotope signatures of selected aromatic amines. Precise and accurate isotope ratios were measured using polydimethylsiloxane/divinylbenzene (PDMS/DVB) as the SPME fiber material at solution pH-values that exceeded the pK(a) of the substituted aniline's conjugate acid by two pH-units. Deviations of δ(15)N and δ(13)C-values from reference measurements by elemental analyzer IRMS were small (IRMS. Under these conditions, the detection limits for accurate isotope ratio measurements were between 0.64 and 2.1 mg L(-1) for δ(15)N and between 0.13 and 0.54 mg L(-1) for δ(13)C, respectively. Substantial inverse N isotope fractionation was observed by SPME-GC/IRMS as the fraction of protonated species increased with decreasing pH leading to deviations of -20‰ while the corresponding δ(13)C-values were largely invariant. From isotope ratio analysis at different solution pHs and theoretical calculations by density functional theory, we derived equilibrium isotope effects, EIEs, pertinent to aromatic amine protonation of 0.980 and 1.001 for N and C, respectively, which were very similar for all compounds investigated. Our work shows that N-atom protonation can compromise accurate compound-specific N isotope analysis of aromatic amines.

  4. Broadband non-selective excitation of plutonium isotopes for isotope ratio measurements in resonance ionization mass spectrometry: a theoretical study.

    Science.gov (United States)

    Sankari, M

    2012-10-15

    simultaneous and much more accurate isotope ratios than those in the sequential and less accurate determination reported earlier. Application of these theoretical calculations to minimize the isotopic biases under these conditions for the rapid, efficient and accurate isotope ratio measurements using RIMS has been outlined. Copyright © 2012 John Wiley & Sons, Ltd.

  5. Ultrahigh thermal conductivity of isotopically enriched silicon

    Science.gov (United States)

    Inyushkin, Alexander V.; Taldenkov, Alexander N.; Ager, Joel W.; Haller, Eugene E.; Riemann, Helge; Abrosimov, Nikolay V.; Pohl, Hans-Joachim; Becker, Peter

    2018-03-01

    Most of the stable elements have two and more stable isotopes. The physical properties of materials composed of such elements depend on the isotopic abundance to some extent. A remarkably strong isotope effect is observed in the phonon thermal conductivity, the principal mechanism of heat conduction in nonmetallic crystals. An isotopic disorder due to random distribution of the isotopes in the crystal lattice sites results in a rather strong phonon scattering and, consequently, in a reduction of thermal conductivity. In this paper, we present new results of accurate and precise measurements of thermal conductivity κ(T) for silicon single crystals having three different isotopic compositions at temperatures T from 2.4 to 420 K. The highly enriched crystal containing 99.995% of 28Si, which is one of the most perfect crystals ever synthesized, demonstrates a thermal conductivity of about 450 ± 10 W cm-1 K-1 at 24 K, the highest measured value among bulk dielectrics, which is ten times greater than the one for its counterpart natSi with the natural isotopic constitution. For highly enriched crystal 28Si and crystal natSi, the measurements were performed for two orientations [001] and [011], a magnitude of the phonon focusing effect on thermal conductivity was determined accurately at low temperatures. The anisotropy of thermal conductivity disappears above 31 K. The influence of the boundary scattering on thermal conductivity persists sizable up to much higher temperatures (˜80 K). The κ(T) measured in this work gives the most accurate approximation of the intrinsic thermal conductivity of single crystal silicon which is determined solely by the anharmonic phonon processes and diffusive boundary scattering over a wide temperature range.

  6. Predicting the solubility and lability of Zn, Cd, and Pb in soils from a minespoil-contaminated catchment by stable isotopic exchange

    Science.gov (United States)

    Marzouk, E. R.; Chenery, S. R.; Young, S. D.

    2013-12-01

    The Rookhope catchment of Weardale, England, has a diverse legacy of contaminated soils due to extensive lead mining activity over four centuries. We measured the isotopically exchangeable content of Pb, Cd and Zn (E-values) in a large representative subset of the catchment soils (n = 246) using stable isotope dilution. All three metals displayed a wide range of %E-values (c. 1-100%) but relative lability followed the sequence Cd > Pb > Zn. A refinement of the stable isotope dilution approach also enabled detection of non-reactive metal contained within suspended sub-micron (dilution, in a diverse range of soil ecosystems within the catchment of an old Pb/Zn mining area. Assess the controlling influences of soil properties on metal lability and develop predictive algorithms for metal lability in the contaminated catchment based on simple soil properties (such as pH, organic matter (LOI), and total metal content). Examine the incidence of non-isotopically-exchangeable metal held within suspended colloidal particles (SCP-metal) in filtered soil solutions (<0.22 μm) by comparing E-values from isotopic abundance in solutions equilibrated with soil and in a resin phase equilibrated with the separated solution. Assess the ability of a geochemical speciation model, WHAM(VII), to predict metal solubility using isotopically exchangeable metal as an input variable.

  7. Accurate prediction of the ammonia probes of a variable proton-to-electron mass ratio

    Science.gov (United States)

    Owens, A.; Yurchenko, S. N.; Thiel, W.; Špirko, V.

    2015-07-01

    A comprehensive study of the mass sensitivity of the vibration-rotation-inversion transitions of 14NH3, 15NH3, 14ND3 and 15ND3 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 Δk = ±3 transitions between the accidentally coinciding rotation-inversion energy levels of the ν2 = 0+, 0-, 1+ and 1- states, and the inversion transitions in the ν4 = 1 state affected by the `giant' l-type doubling effect. These transitions exhibit highly anomalous sensitivities, thus appearing as promising probes of a possible cosmological variation of the proton-to-electron mass ratio μ. Moreover, a simultaneous comparison of the calculated sensitivities reveals a sizeable isotopic dependence which could aid an exclusive ammonia detection.

  8. A Simple Plasma Retinol Isotope Ratio Method for Estimating β-Carotene Relative Bioefficacy in Humans: Validation with the Use of Model-Based Compartmental Analysis.

    Science.gov (United States)

    Ford, Jennifer Lynn; Green, Joanne Balmer; Lietz, Georg; Oxley, Anthony; Green, Michael H

    2017-09-01

    Background: Provitamin A carotenoids are an important source of dietary vitamin A for many populations. Thus, accurate and simple methods for estimating carotenoid bioefficacy are needed to evaluate the vitamin A value of test solutions and plant sources. β-Carotene bioefficacy is often estimated from the ratio of the areas under plasma isotope response curves after subjects ingest labeled β-carotene and a labeled retinyl acetate reference dose [isotope reference method (IRM)], but to our knowledge, the method has not yet been evaluated for accuracy. Objectives: Our objectives were to develop and test a physiologically based compartmental model that includes both absorptive and postabsorptive β-carotene bioconversion and to use the model to evaluate the accuracy of the IRM and a simple plasma retinol isotope ratio [(RIR), labeled β-carotene-derived retinol/labeled reference-dose-derived retinol in one plasma sample] for estimating relative bioefficacy. Methods: We used model-based compartmental analysis (Simulation, Analysis and Modeling software) to develop and apply a model that provided known values for β-carotene bioefficacy. Theoretical data for 10 subjects were generated by the model and used to determine bioefficacy by RIR and IRM; predictions were compared with known values. We also applied RIR and IRM to previously published data. Results: Plasma RIR accurately predicted β-carotene relative bioefficacy at 14 d or later. IRM also accurately predicted bioefficacy by 14 d, except that, when there was substantial postabsorptive bioconversion, IRM underestimated bioefficacy. Based on our model, 1-d predictions of relative bioefficacy include absorptive plus a portion of early postabsorptive conversion. Conclusion: The plasma RIR is a simple tracer method that accurately predicts β-carotene relative bioefficacy based on analysis of one blood sample obtained at ≥14 d after co-ingestion of labeled β-carotene and retinyl acetate. The method also provides

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

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

    International Nuclear Information System (INIS)

    Ishida, Takanobu

    2002-01-01

    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, K cl , 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)

  11. Predictions on the modes of decay of even Z superheavy isotopes within the range 104 ≤ Z ≤ 136

    Science.gov (United States)

    Santhosh, K. P.; Nithya, C.

    2018-01-01

    The decay modes and half lives of all the even Z isotopes of superheavy elements within the range 104 ≤ Z ≤ 136 have been predicted by comparing the alpha decay half-lives with the spontaneous fission half-lives. The Coulomb and proximity potential model for deformed nuclei (CPPMDN) and the shell-effect-dependent formula of Santhosh et al. are used to calculate the alpha half-lives and spontaneous fission half-lives respectively. For theoretical comparison the alpha decay half-lives are also calculated using Coulomb and proximity potential model (CPPM), the Viola-Seaborg-Sobiczewski semi-empirical (VSS) relation, the universal (UNIV) curve of Poenaru et al., the analytical formula of Royer and the universal decay law (UDL) of Qi et al. Another tool used for the evaluation of spontaneous fission half-lives is the semi-empirical formula of Xu et al. The nuclei with alpha decay half-lives less than spontaneous fission half-lives will survive fission and hence decay through alpha emission. The predicted half lives and decay modes are compared with the available experimental results. The one-proton and two-proton separation energies of all the isotopes are calculated to find nuclei which lie beyond the proton drip line. Among 1119 even Z nuclei within the range 104 ≤ Z ≤ 136, 164 nuclei show sequential alpha emission followed by subsequent spontaneous fission. Since the isotopes decay through alpha decay chain and the half-lives are in measurable range, these isotopes are predicted to be synthesized and detected in laboratory via alpha decay. 2 nuclei will decay by alpha decay followed by proton emission, 54 nuclei show full alpha chains, 642 nuclei will decay through spontaneous fission, 166 nuclei exhibit proton decay and 91 isotopes are found to be stable against alpha decay. All the isotopes are tabulated according to their decay modes. The study is intended to enhance further experimental investigations in superheavy region.

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

    Science.gov (United States)

    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.

  13. Accurate cut-offs for predicting endoscopic activity and mucosal healing in Crohn's disease with fecal calprotectin

    Directory of Open Access Journals (Sweden)

    Juan María Vázquez-Morón

    Full Text Available Background: Fecal biomarkers, especially fecal calprotectin, are useful for predicting endoscopic activity in Crohn's disease; however, the cut-off point remains unclear. The aim of this paper was to analyze whether faecal calprotectin and M2 pyruvate kinase are good tools for generating highly accurate scores for the prediction of the state of endoscopic activity and mucosal healing. Methods: The simple endoscopic score for Crohn's disease and the Crohn's disease activity index was calculated for 71 patients diagnosed with Crohn's. Fecal calprotectin and M2-PK were measured by the enzyme-linked immunosorbent assay test. Results: A fecal calprotectin cut-off concentration of ≥ 170 µg/g (sensitivity 77.6%, specificity 95.5% and likelihood ratio +17.06 predicts a high probability of endoscopic activity, and a fecal calprotectin cut-off of ≤ 71 µg/g (sensitivity 95.9%, specificity 52.3% and likelihood ratio -0.08 predicts a high probability of mucosal healing. Three clinical groups were identified according to the data obtained: endoscopic activity (calprotectin ≥ 170, mucosal healing (calprotectin ≤ 71 and uncertainty (71 > calprotectin < 170, with significant differences in endoscopic values (F = 26.407, p < 0.01. Clinical activity or remission modified the probabilities of presenting endoscopic activity (100% vs 89% or mucosal healing (75% vs 87% in the diagnostic scores generated. M2-PK was insufficiently accurate to determine scores. Conclusions: The highly accurate scores for fecal calprotectin provide a useful tool for interpreting the probabilities of presenting endoscopic activity or mucosal healing, and are valuable in the specific clinical context.

  14. Accurate and sensitive determination of molar fractions of "1"3C-Labeled intracellular metabolites in cell cultures grown in the presence of isotopically-labeled glucose

    International Nuclear Information System (INIS)

    Fernández-Fernández, Mario; Rodríguez-González, Pablo; Hevia Sánchez, David; González-Menéndez, Pedro; Sainz Menéndez, Rosa M.; García Alonso, J. Ignacio

    2017-01-01

    This work describes a methodology based on multiple linear regression and GC-MS for the determination of molar fractions of isotopically-labeled intracellular metabolites in cell cultures. Novel aspects of this work are: i) the calculation of theoretical isotopic distributions of the different isotopologues from an experimentally measured value of % 13C enrichment of the labeled precursor ii) the calculation of the contribution of lack of mass resolution of the mass spectrometer and different fragmentation mechanism such as the loss or gain of hydrogen atoms in the EI source to measure the purity of the selected cluster for each metabolite and iii) the validation of the methodology not only by the analysis of gravimetrically prepared mixtures of isotopologues but also by the comparison of the obtained molar fractions with experimental values obtained by GC-Combustion-IRMS based on "1"3C/"1"2C isotope ratio measurements. The method is able to measure molar fractions for twenty-eight intracellular metabolites derived from glucose metabolism in cell cultures grown in the presence of "1"3C-labeled Glucose. The validation strategies demonstrate a satisfactory accuracy and precision of the proposed procedure. Also, our results show that the minimum value of "1"3C incorporation that can be accurately quantified is significantly influenced by the calculation of the spectral purity of the measured cluster and the number of "1"3C atoms of the labeled precursor. The proposed procedure was able to accurately quantify gravimetrically prepared mixtures of natural and labeled glucose molar fractions of 0.07% and mixtures of natural and labeled glycine at molar fractions down to 0.7%. The method was applied to initial studies of glucose metabolism of different prostate cancer cell lines. - Highlights: • Determination of molar fractions of "1"3C-labeled metabolites in cell cultures. • The method is based on multiple linear regression and GC-MS. • Validation of the method by

  15. Accurate and sensitive determination of molar fractions of {sup 13}C-Labeled intracellular metabolites in cell cultures grown in the presence of isotopically-labeled glucose

    Energy Technology Data Exchange (ETDEWEB)

    Fernández-Fernández, Mario [Department of Physical and Analytical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo (Spain); Rodríguez-González, Pablo, E-mail: rodriguezpablo@uniovi.es [Department of Physical and Analytical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo (Spain); Hevia Sánchez, David; González-Menéndez, Pedro; Sainz Menéndez, Rosa M. [University Institute of Oncology (IUOPA), University of Oviedo, Julián Clavería 6, 33006 Oviedo (Spain); García Alonso, J. Ignacio [Department of Physical and Analytical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo (Spain)

    2017-05-29

    This work describes a methodology based on multiple linear regression and GC-MS for the determination of molar fractions of isotopically-labeled intracellular metabolites in cell cultures. Novel aspects of this work are: i) the calculation of theoretical isotopic distributions of the different isotopologues from an experimentally measured value of % 13C enrichment of the labeled precursor ii) the calculation of the contribution of lack of mass resolution of the mass spectrometer and different fragmentation mechanism such as the loss or gain of hydrogen atoms in the EI source to measure the purity of the selected cluster for each metabolite and iii) the validation of the methodology not only by the analysis of gravimetrically prepared mixtures of isotopologues but also by the comparison of the obtained molar fractions with experimental values obtained by GC-Combustion-IRMS based on {sup 13}C/{sup 12}C isotope ratio measurements. The method is able to measure molar fractions for twenty-eight intracellular metabolites derived from glucose metabolism in cell cultures grown in the presence of {sup 13}C-labeled Glucose. The validation strategies demonstrate a satisfactory accuracy and precision of the proposed procedure. Also, our results show that the minimum value of {sup 13}C incorporation that can be accurately quantified is significantly influenced by the calculation of the spectral purity of the measured cluster and the number of {sup 13}C atoms of the labeled precursor. The proposed procedure was able to accurately quantify gravimetrically prepared mixtures of natural and labeled glucose molar fractions of 0.07% and mixtures of natural and labeled glycine at molar fractions down to 0.7%. The method was applied to initial studies of glucose metabolism of different prostate cancer cell lines. - Highlights: • Determination of molar fractions of {sup 13}C-labeled metabolites in cell cultures. • The method is based on multiple linear regression and GC-MS.

  16. Carbon isotopic fractionation in live benthic foraminifera -comparison with inorganic precipitate studies

    Energy Technology Data Exchange (ETDEWEB)

    Grossmann, E L [University of Southern California, Los Angeles (USA). Dept. of Geological Sciences

    1984-07-01

    Carbon and oxygen isotopic analyses have been performed on live-stained aragonitic and calcitic benthic foraminifera and dissolved inorganic carbon from the Southern California Borderland to examine carbon isotopic fractionation in foraminifera. Temperature, salinity and pH data have also been collected to permit accurate determination of the delta/sup 13/C of bicarbonate ion and thus aragonite-HCO/sub 3//sup -/ and calcite-HCO/sub 3//sup -/ isotopic enrichment factors (epsilonsub(ar-b) and epsilonsub(cl-b), respectively). Only species which precipitate in /sup 18/O equilibrium have been considered. epsilonsub (ar-b) values based on Hoeglundina elegans range from 1.9 per mille at 2.7 deg C to 1.1 per mille at 9.5 deg C. The temperature dependence of epsilonsub(ar-b) is considerably greater than the equilibrium equation would predict and may be due to a vital effect. The calcitic foraminifera Cassidulina tortuosa, Cassidulina braziliensis, and Cassidulina limbata, Bank and Terrace dwellers, have s

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

    International Nuclear Information System (INIS)

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; Lilienfeld, O. Anatole von; Müller, Klaus-Robert; Tkatchenko, Alexandre

    2015-01-01

    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

  18. Isotopic characterization of targets for nuclear measurements at CBNM

    International Nuclear Information System (INIS)

    Bievre, P. de

    1985-01-01

    Nuclear measurements for which ''nuclear'' targets are prepared are almost always isotope-specific i.e. they are normally related to a particular nuclide in the target. The amount of this nuclide must be accurately assessed. There are essentially two ways to determine the number of atoms of this particular nuclide. (1) By determination of the amount of element, to which the nuclide belongs, on the target via classsical means; weighing substraction of impurities, calculation of element amount using known of the chemical compound in which the element is incorporated and, finally, measurement of the isotopic composition in order to determine the fraction of the nuclide concerned in the element. An alternative way may be to perform an elemental assay on the target followed by determination of the isotopic composition. (2) Another approach is isotope dilution mass spectrometry where a change in the isotopic composition of the ''target'' is induced by adding a known number of atoms (called ''spike'') of the element with a quite different composition. Measurement of the resulting change in isotopic composition yields directly the number of atoms of the nuclide under investigation. The method is highly selective, accurate and isotope-specific. (orig.)

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

    Science.gov (United States)

    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.

  20. Toward Predictive Theories of Nuclear Reactions Across the Isotopic Chart: Web Report

    Energy Technology Data Exchange (ETDEWEB)

    Escher, J. E. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Blackmon, J. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Elster, C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Launey, K. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lee, D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Scielzo, N. D. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2017-05-12

    Recent years have seen exciting new developments and progress in nuclear structure theory, reaction theory, and experimental techniques, that allow us to move towards a description of exotic systems and environments, setting the stage for new discoveries. The purpose of the 5-week program was to bring together physicists from the low-energy nuclear structure and reaction communities to identify avenues for achieving reliable and predictive descriptions of reactions involving nuclei across the isotopic chart. The 4-day embedded workshop focused on connecting theory developments to experimental advances and data needs for astrophysics and other applications. Nuclear theory must address phenomena from laboratory experiments to stellar environments, from stable nuclei to weakly-bound and exotic isotopes. Expanding the reach of theory to these regimes requires a comprehensive understanding of the reaction mechanisms involved as well as detailed knowledge of nuclear structure. A recurring theme throughout the program was the desire to produce reliable predictions rooted in either ab initio or microscopic approaches. At the same time it was recognized that some applications involving heavy nuclei away from stability, e.g. those involving fi ssion fragments, may need to rely on simple parameterizations of incomplete data for the foreseeable future. The goal here, however, is to subsequently improve and refine the descriptions, moving to phenomenological, then microscopic approaches. There was overarching consensus that future work should also focus on reliable estimates of errors in theoretical descriptions.

  1. DisoMCS: Accurately Predicting Protein Intrinsically Disordered Regions Using a Multi-Class Conservative Score Approach.

    Directory of Open Access Journals (Sweden)

    Zhiheng Wang

    Full Text Available The precise prediction of protein intrinsically disordered regions, which play a crucial role in biological procedures, is a necessary prerequisite to further the understanding of the principles and mechanisms of protein function. Here, we propose a novel predictor, DisoMCS, which is a more accurate predictor of protein intrinsically disordered regions. The DisoMCS bases on an original multi-class conservative score (MCS obtained by sequence-order/disorder alignment. Initially, near-disorder regions are defined on fragments located at both the terminus of an ordered region connecting a disordered region. Then the multi-class conservative score is generated by sequence alignment against a known structure database and represented as order, near-disorder and disorder conservative scores. The MCS of each amino acid has three elements: order, near-disorder and disorder profiles. Finally, the MCS is exploited as features to identify disordered regions in sequences. DisoMCS utilizes a non-redundant data set as the training set, MCS and predicted secondary structure as features, and a conditional random field as the classification algorithm. In predicted near-disorder regions a residue is determined as an order or a disorder according to the optimized decision threshold. DisoMCS was evaluated by cross-validation, large-scale prediction, independent tests and CASP (Critical Assessment of Techniques for Protein Structure Prediction tests. All results confirmed that DisoMCS was very competitive in terms of accuracy of prediction when compared with well-established publicly available disordered region predictors. It also indicated our approach was more accurate when a query has higher homologous with the knowledge database.The DisoMCS is available at http://cal.tongji.edu.cn/disorder/.

  2. A versatile method for simultaneous stable carbon isotope analysis of DNA and RNA nucleotides by liquid chromatography/isotope ratio mass spectrometry

    NARCIS (Netherlands)

    Moerdijk-Poortvliet, T.C.W.; Brasser, J.; de Ruiter, G.; Houtekamer, M.; Bolhuis, H.; Stal, L.J.; Boschker, H.T.S.

    2014-01-01

    RATIONALELiquid chromatography/isotope ratio mass spectrometry (LC/IRMS) is currently the most accurate and precise technique for the measurement of compound-specific stable carbon isotope ratios (C-13/C-12) in biological metabolites, at their natural abundance. However, until now this technique

  3. Determination of fission gas yields from isotope ratios

    DEFF Research Database (Denmark)

    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....

  4. The use of electrolysis for accurate delta O-17 and delta O-18 isotope measurements in water

    NARCIS (Netherlands)

    Meijer, HAJ; Li, WJ

    1998-01-01

    We present a new system to measure the relative isotopic abundances of both rare isotopes of oxygen in water. Using electrolysis with CuSO4 as electrolyte, water is transformed into oxygen gas. This gas is subsequently analyzed with a standard Isotope Ratio Mass Spectrometer. We investigated the

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

    Directory of Open Access Journals (Sweden)

    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

  6. Improving medical decisions for incapacitated persons: does focusing on "accurate predictions" lead to an inaccurate picture?

    Science.gov (United States)

    Kim, Scott Y H

    2014-04-01

    The Patient Preference Predictor (PPP) proposal places a high priority on the accuracy of predicting patients' preferences and finds the performance of surrogates inadequate. However, the quest to develop a highly accurate, individualized statistical model has significant obstacles. First, it will be impossible to validate the PPP beyond the limit imposed by 60%-80% reliability of people's preferences for future medical decisions--a figure no better than the known average accuracy of surrogates. Second, evidence supports the view that a sizable minority of persons may not even have preferences to predict. Third, many, perhaps most, people express their autonomy just as much by entrusting their loved ones to exercise their judgment than by desiring to specifically control future decisions. Surrogate decision making faces none of these issues and, in fact, it may be more efficient, accurate, and authoritative than is commonly assumed.

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

    Energy Technology Data Exchange (ETDEWEB)

    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].

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

    International Nuclear Information System (INIS)

    Liu, Guangming; Ouyang, Minggao; Lu, Languang; Li, Jianqiu; Hua, Jianfeng

    2015-01-01

    Highlights: • An energy prediction (EP) method is introduced for battery E RDE determination. • EP determines E RDE through coupled prediction of future states, parameters, and output. • The PAEP combines parameter adaptation and prediction to update model parameters. • The PAEP provides improved E RDE 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 (E RDE ) of the applied battery system needs to be precisely predicted. Strongly affected by the load profiles, the available E RDE 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 E RDE directly to the current state of charge (SOC). To enhance the E RDE 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 E RDE prediction horizon, and the E RDE 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 E RDE 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 E RDE error by more than 90% and guarantee the relative energy prediction error under 2%, proving as a proper choice in online E RDE prediction. The correlation of SOC estimation and E RDE calculation is then discussed to illustrate the

  9. Performance of alpha spectrometry in the analysis of uranium isotopes in environmental and nuclear materials

    International Nuclear Information System (INIS)

    Carvalho, F.P.; Oliveira, J.M.

    2009-01-01

    The accuracy of alpha spectrometry in the determination of uranium isotopes at various concentrations levels and with various isotope ratios was tested in a round robin international intercomparison exercise. Results of isotope activity/mass and isotope mass ratios obtained by alpha spectrometry were accurate in a wide range of uranium masses and in isotopic ratios typical of depleted, natural, and low enriched uranium samples. Determinations by alpha spectrometry compared very satisfactorily in accuracy with those by mass spectrometry. For example, determination of U isotopes in natural uranium by alpha spectrometry agreed with mass spectrometry determinations at within ±1%. However, the 236 U isotope, particularly if present in activities much lower than 235 U, might not be determined accurately due to overlap in the alpha particle energies of these two uranium isotopes. (author)

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

    International Nuclear Information System (INIS)

    McGuffie, K.; Henderson-Sellers, A.

    2002-01-01

    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 CO 2 . 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

  11. Do dual-route models accurately predict reading and spelling performance in individuals with acquired alexia and agraphia?

    Science.gov (United States)

    Rapcsak, Steven Z; Henry, Maya L; Teague, Sommer L; Carnahan, Susan D; Beeson, Pélagie M

    2007-06-18

    Coltheart and co-workers [Castles, A., Bates, T. C., & Coltheart, M. (2006). John Marshall and the developmental dyslexias. Aphasiology, 20, 871-892; Coltheart, M., Rastle, K., Perry, C., Langdon, R., & Ziegler, J. (2001). DRC: A dual route cascaded model of visual word recognition and reading aloud. Psychological Review, 108, 204-256] have demonstrated that an equation derived from dual-route theory accurately predicts reading performance in young normal readers and in children with reading impairment due to developmental dyslexia or stroke. In this paper, we present evidence that the dual-route equation and a related multiple regression model also accurately predict both reading and spelling performance in adult neurological patients with acquired alexia and agraphia. These findings provide empirical support for dual-route theories of written language processing.

  12. ILT based defect simulation of inspection images accurately predicts mask defect printability on wafer

    Science.gov (United States)

    Deep, Prakash; Paninjath, Sankaranarayanan; Pereira, Mark; Buck, Peter

    2016-05-01

    At advanced technology nodes mask complexity has been increased because of large-scale use of resolution enhancement technologies (RET) which includes Optical Proximity Correction (OPC), Inverse Lithography Technology (ILT) and Source Mask Optimization (SMO). The number of defects detected during inspection of such mask increased drastically and differentiation of critical and non-critical defects are more challenging, complex and time consuming. Because of significant defectivity of EUVL masks and non-availability of actinic inspection, it is important and also challenging to predict the criticality of defects for printability on wafer. This is one of the significant barriers for the adoption of EUVL for semiconductor manufacturing. Techniques to decide criticality of defects from images captured using non actinic inspection images is desired till actinic inspection is not available. High resolution inspection of photomask images detects many defects which are used for process and mask qualification. Repairing all defects is not practical and probably not required, however it's imperative to know which defects are severe enough to impact wafer before repair. Additionally, wafer printability check is always desired after repairing a defect. AIMSTM review is the industry standard for this, however doing AIMSTM review for all defects is expensive and very time consuming. Fast, accurate and an economical mechanism is desired which can predict defect printability on wafer accurately and quickly from images captured using high resolution inspection machine. Predicting defect printability from such images is challenging due to the fact that the high resolution images do not correlate with actual mask contours. The challenge is increased due to use of different optical condition during inspection other than actual scanner condition, and defects found in such images do not have correlation with actual impact on wafer. Our automated defect simulation tool predicts

  13. Multi-element isotope dilution analyses using ICP-MS

    International Nuclear Information System (INIS)

    Volpe, A.M.

    1996-01-01

    Presently, 37 elements ranging from light (Li,B) through transition metals, noble, rare earth and heavy elements, to actinides and transuranics (Pu, Am, Cm) are measured by isotope dilution at Lawrence Livermore National Laboratory. Projects range from geological and hydrological to biological. The research goal is to measure accurately many elements present in diverse matrices at trace (ppb) levels using isotope dilution methods. Major advantages of isotope dilution methods are accuracy, elimination of ion intensity calibration, and quantitation for samples that require chemical separation. Accuracy depends on tracer isotope calibration, tracer-sample isotopic equilibration, and appropriate background, isobaric and mass bias corrections. Propagation of isotope ratio error due to improper tracer isotope addition is a major concern with multi-element analyses when abundances vary widely. 11 refs., 3 figs

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

    Energy Technology Data Exchange (ETDEWEB)

    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

  15. Deformation properties of lead isotopes

    International Nuclear Information System (INIS)

    Tolokonnikov, S. V.; Borzov, I. N.; Lutostansky, Yu. S.; Saperstein, E. E.

    2016-01-01

    The deformation properties of a long lead isotopic chain up to the neutron drip line are analyzed on the basis of the energy density functional (EDF) in the FaNDF 0 Fayans form. The question of whether the ground state of neutron-deficient lead isotopes can have a stable deformation is studied in detail. The prediction of this deformation is contained in the results obtained on the basis of the HFB-17 and HFB-27 Skyrme EDF versions and reported on Internet. The present analysis reveals that this is at odds with experimental data on charge radii and magnetic moments of odd lead isotopes. The Fayans EDF version predicts a spherical ground state for all light lead isotopes, but some of them (for example, 180 Pb and 184 Pb) prove to be very soft—that is, close to the point of a phase transition to a deformed state. Also, the results obtained in our present study are compared with the predictions of some other Skyrme EDF versions, including SKM*, SLy4, SLy6, and UNE1. By and large, their predictions are closer to the results arising upon the application of the Fayans functional. For example, the SLy4 functional predicts, in just the same way as the FaNDF 0 functional, a spherical shape for all nuclei of this region. The remaining three Skyrme EDF versions lead to a deformation of some light lead isotopes, but their number is substantially smaller than that in the case of the HFB-17 and HFB-27 functionals. Moreover, the respective deformation energy is substantially lower, which gives grounds to hope for the restoration of a spherical shape upon going beyond the mean-field approximation, which we use here. Also, the deformation properties of neutron-rich lead isotopes are studied up to the neutron drip line. Here, the results obtained with the FaNDF 0 functional are compared with the predictions of the HFB-17, HFB-27, SKM*, and SLy4 Skyrme EDF versions. All of the EDF versions considered here predict the existence of a region where neutron-rich lead isotopes undergo

  16. Stable isotope dilution HILIC-MS/MS method for accurate quantification of glutamic acid, glutamine, pyroglutamic acid, GABA and theanine in mouse brain tissues.

    Science.gov (United States)

    Inoue, Koichi; Miyazaki, Yasuto; Unno, Keiko; Min, Jun Zhe; Todoroki, Kenichiro; Toyo'oka, Toshimasa

    2016-01-01

    In this study, we developed the stable isotope dilution hydrophilic interaction liquid chromatography with tandem mass spectrometry (HILIC-MS/MS) technique for the accurate, reasonable and simultaneous quantification of glutamic acid (Glu), glutamine (Gln), pyroglutamic acid (pGlu), γ-aminobutyric acid (GABA) and theanine in mouse brain tissues. The quantification of these analytes was accomplished using stable isotope internal standards and the HILIC separating mode to fully correct the intramolecular cyclization during the electrospray ionization. It was shown that linear calibrations were available with high coefficients of correlation (r(2)  > 0.999, range from 10 pmol/mL to 50 mol/mL). For application of the theanine intake, the determination of Glu, Gln, pGlu, GABA and theanine in the hippocampus and central cortex tissues was performed based on our developed method. In the region of the hippocampus, the concentration levels of Glu and pGlu were significantly reduced during reality-based theanine intake. Conversely, the concentration level of GABA increased. This result showed that transited theanine has an effect on the metabolic balance of Glu analogs in the hippocampus. Copyright © 2015 John Wiley & Sons, Ltd.

  17. Isotope shift of 234U, 236U, 238U in U I

    International Nuclear Information System (INIS)

    Gagne, J.M.; Nguyen Van, S.; Saint-Dizier, J.P.; Pianarosa, P.

    1976-01-01

    New and very accurate data of isotope shifts and relative isotope shifts in 234 U, 236 U, 238 U are presented. The invariance of the relative isotope shift, for the transitions we have investigated, supports the hypothesis that the so called specific mass effect is negligible in uranium

  18. Applications of stable isotope analysis in mammalian ecology.

    Science.gov (United States)

    Walter, W David; Kurle, Carolyn M; Hopkins, John B

    2014-01-01

    In this editorial, we provide a brief introduction and summarize the 10 research articles included in this Special Issue on Applications of stable isotope analysis in mammalian ecology. The first three articles report correction and discrimination factors that can be used to more accurately estimate the diets of extinct and extant mammals using stable isotope analysis. The remaining seven applied research articles use stable isotope analysis to address a variety of wildlife conservation and management questions from the oceans to the mountains.

  19. Accurate diffraction data integration by the EVAL15 profile prediction method : Application in chemical and biological crystallography

    NARCIS (Netherlands)

    Xian, X.

    2009-01-01

    Accurate integration of reflection intensities plays an essential role in structure determination of the crystallized compound. A new diffraction data integration method, EVAL15, is presented in this thesis. This method uses the principle of general impacts to predict ab inito three-dimensional

  20. Combining structural modeling with ensemble machine learning to accurately predict protein fold stability and binding affinity effects upon mutation.

    Directory of Open Access Journals (Sweden)

    Niklas Berliner

    Full Text Available Advances in sequencing have led to a rapid accumulation of mutations, some of which are associated with diseases. However, to draw mechanistic conclusions, a biochemical understanding of these mutations is necessary. For coding mutations, accurate prediction of significant changes in either the stability of proteins or their affinity to their binding partners is required. Traditional methods have used semi-empirical force fields, while newer methods employ machine learning of sequence and structural features. Here, we show how combining both of these approaches leads to a marked boost in accuracy. We introduce ELASPIC, a novel ensemble machine learning approach that is able to predict stability effects upon mutation in both, domain cores and domain-domain interfaces. We combine semi-empirical energy terms, sequence conservation, and a wide variety of molecular details with a Stochastic Gradient Boosting of Decision Trees (SGB-DT algorithm. The accuracy of our predictions surpasses existing methods by a considerable margin, achieving correlation coefficients of 0.77 for stability, and 0.75 for affinity predictions. Notably, we integrated homology modeling to enable proteome-wide prediction and show that accurate prediction on modeled structures is possible. Lastly, ELASPIC showed significant differences between various types of disease-associated mutations, as well as between disease and common neutral mutations. Unlike pure sequence-based prediction methods that try to predict phenotypic effects of mutations, our predictions unravel the molecular details governing the protein instability, and help us better understand the molecular causes of diseases.

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

    International Nuclear Information System (INIS)

    Patterson, K.Y.; Veillon, Claude

    1992-01-01

    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

  2. Production of noble gas isotopes by proton-induced reactions on bismuth

    International Nuclear Information System (INIS)

    Leya, I.; David, J.-C.; Leray, S.; Wieler, R.; Michel, R.

    2008-01-01

    We measured integral thin target cross sections for the proton-induced production of He-, Ne-, Ar-, Kr- and Xe-isotopes from bismuth (Bi) from the respective reaction thresholds up to 2.6 GeV. Here we present 275 cross sections for 23 nuclear reactions. The production of noble gas isotopes from Bi is of special importance for design studies of accelerator driven systems (EA/ADS) and nuclear spallation sources. For experiments with proton energies above 200 MeV the mini-stack approach was used instead of the stacked-foil technique in order to minimise the influences of secondary particles on the residual nuclide production. Comparing the cross sections for Bi to the data published recently for Pb indicates that for 4 He the cross sections for Bi below 200 MeV are up to a factor of 2-3 higher than the Pb data, which can be explained by the production of α-decaying Po-isotopes from Bi but not from Pb. Some of the cross sections for the production of 21 Ne from Bi are affected by recoil effects from neighboured Al-foils, which compromises a study of a possible lowering of the effective Coulomb-barrier. The differences in the excitation functions between Pb and Bi for Kr- and Xe-isotopes can be explained by energy-dependent higher fission cross sections for Bi compared to Pb. The experimental data are compared to results from the theoretical nuclear model codes INCL4/ABLA and TALYS. The INCL4/ABLA system describes the cross sections for the production of 4 He-, Kr- and Xe-isotopes reasonably well, i.e. mostly within a factor of a few. In contrast, the model completely fails describing 21 Ne, 22 Ne, 36 Ar and 38 Ar, which are produced via spallation and/or multifragmentation. The TALYS code is only able to accurately predict reaction thresholds. The absolute values are either significantly over- or underestimated. Consequently, the comparison of measured and modelled thin target cross sections clearly indicates that experimental data are still needed because the

  3. Deformation properties of lead isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Tolokonnikov, S. V.; Borzov, I. N.; Lutostansky, Yu. S.; Saperstein, E. E., E-mail: saper43-7@mail.ru [National Research Center Kurchatov Institute (Russian Federation)

    2016-01-15

    The deformation properties of a long lead isotopic chain up to the neutron drip line are analyzed on the basis of the energy density functional (EDF) in the FaNDF{sup 0} Fayans form. The question of whether the ground state of neutron-deficient lead isotopes can have a stable deformation is studied in detail. The prediction of this deformation is contained in the results obtained on the basis of the HFB-17 and HFB-27 Skyrme EDF versions and reported on Internet. The present analysis reveals that this is at odds with experimental data on charge radii and magnetic moments of odd lead isotopes. The Fayans EDF version predicts a spherical ground state for all light lead isotopes, but some of them (for example, {sup 180}Pb and {sup 184}Pb) prove to be very soft—that is, close to the point of a phase transition to a deformed state. Also, the results obtained in our present study are compared with the predictions of some other Skyrme EDF versions, including SKM*, SLy4, SLy6, and UNE1. By and large, their predictions are closer to the results arising upon the application of the Fayans functional. For example, the SLy4 functional predicts, in just the same way as the FaNDF{sup 0} functional, a spherical shape for all nuclei of this region. The remaining three Skyrme EDF versions lead to a deformation of some light lead isotopes, but their number is substantially smaller than that in the case of the HFB-17 and HFB-27 functionals. Moreover, the respective deformation energy is substantially lower, which gives grounds to hope for the restoration of a spherical shape upon going beyond the mean-field approximation, which we use here. Also, the deformation properties of neutron-rich lead isotopes are studied up to the neutron drip line. Here, the results obtained with the FaNDF{sup 0} functional are compared with the predictions of the HFB-17, HFB-27, SKM*, and SLy4 Skyrme EDF versions. All of the EDF versions considered here predict the existence of a region where neutron

  4. The Global Network of Isotopes in Rivers (GNIR): Integration of Stable Water Isotopes in Riverine Research and Management

    International Nuclear Information System (INIS)

    Halder, J.; Terzer, S.; Wassenaar, L.; Araguas, L.; Aggarwal, P.

    2015-01-01

    Rivers play a crucial role in the global water cycle as watershed-integrating hydrological conduits for returning terrestrial precipitation, runoff, surface and groundwater, as well as melting snow and ice back to the world’s oceans. The IAEA Global Network of Isotopes in Rivers (GNIR) is the coherent extension of the IAEA Global Network for Isotopes in Precipitation (GNIP) and aims to fill the informational data gaps between rainfall and river discharge. Whereas the GNIP has been surveying the stable hydrogen and oxygen isotopes, and tritium composition in precipitation, the objective of GNIR is to accumulate and disseminate riverine isotope data. We introduce the new global database of riverine water isotopes and evaluate its current long-term data holdings with the objective to improve the application of water isotopes and to inform water managers and researchers. An evaluation of current GNIR database holdings confirmed that seasonal variations of the stable water isotope composition in rivers are closely coupled to precipitation and snow-melt water run-off on a global scale. Rivers could be clustered on the basis of seasonal variations in their isotope composition and latitude. Results showed furthermore, that there were periodic phases within each of these groupings and additional modelling exercises allowed a priori prediction of the seasonal variability as well as the isotopic composition of stable water isotopes in rivers. This predictive capacity will help to improve existing and new sampling strategies, help to validate and interpret riverine isotope data, and identify important catchment processes. Hence, the IAEA promulgates and supports longterm hydrological isotope observation networks and the application of isotope studies complementary with conventional hydrological, water quality, and ecological studies. (author)

  5. Quasi-closed phase forward-backward linear prediction analysis of speech for accurate formant detection and estimation.

    Science.gov (United States)

    Gowda, Dhananjaya; Airaksinen, Manu; Alku, Paavo

    2017-09-01

    Recently, a quasi-closed phase (QCP) analysis of speech signals for accurate glottal inverse filtering was proposed. However, the QCP analysis which belongs to the family of temporally weighted linear prediction (WLP) methods uses the conventional forward type of sample prediction. This may not be the best choice especially in computing WLP models with a hard-limiting weighting function. A sample selective minimization of the prediction error in WLP reduces the effective number of samples available within a given window frame. To counter this problem, a modified quasi-closed phase forward-backward (QCP-FB) analysis is proposed, wherein each sample is predicted based on its past as well as future samples thereby utilizing the available number of samples more effectively. Formant detection and estimation experiments on synthetic vowels generated using a physical modeling approach as well as natural speech utterances show that the proposed QCP-FB method yields statistically significant improvements over the conventional linear prediction and QCP methods.

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

    International Nuclear Information System (INIS)

    Amini, Y; Emdad, H; Farid, M

    2014-01-01

    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)

  7. Isotopic analysis of plutonium by computer controlled mass spectrometry

    International Nuclear Information System (INIS)

    1974-01-01

    Isotopic analysis of plutonium chemically purified by ion exchange is achieved using a thermal ionization mass spectrometer. Data acquisition from and control of the instrument is done automatically with a dedicated system computer in real time with subsequent automatic data reduction and reporting. Separation of isotopes is achieved by varying the ion accelerating high voltage with accurate computer control

  8. Changes in hydrogen isotope ratios in sequential plumage stages: an implication for the creation of isotope-base maps for tracking migratory birds.

    Science.gov (United States)

    Duxbury, J M; Holroyd, G L; Muehlenbachs, K

    2003-09-01

    Accurate reference maps are important in the use of stable-isotopes to track the movements of migratory birds. Reference maps created by the analysis of samples collected from young at the nest site are more accurate than simply referring to naturally occurring patterns of hydrogen isotope ratios created by precipitation cycles. Ratios of hydrogen isotopes in the nutrients incorporated early in the development of young birds can be derived from endogenous, maternal sources. Base-maps should be created with the analysis of tissue samples from hatchlings after local the isotopic signature of exogenous nutrients is dominant. Migratory species such as Peregrine Falcons are known to use endogenous sources in the creation of their eggs, therefore knowledge of what plumage stage best represents the local hydrogen ratios would assist in the planning of nest visits. We conducted diet manipulation experiments involving Japanese Quail and Peregrine Falcons to determine the plumage stage when hydrogen isotope ratios were indicative of a switch in their food source. The natal down of both the quail and falcons reflected the diet of breeding adult females. The hydrogen isotope ratios of a new food source were dominant in the juvenile down of the young falcons, although a further shift was detected in the final juvenile plumage. The juvenile plumage is grown during weeks 3-4 after hatch on Peregrine Falcons. Nest visits for the purpose of collecting feathers for isotope-base-map creation should be made around 4 weeks after the presumed hatch of the young falcons.

  9. Investigation of the feeding effect on the 13C/12C isotope ratio of the hormones in bovine urine using gas chromatography/combustion isotope ratio mass spectrometry

    NARCIS (Netherlands)

    Balizs, Gabor; Jainz, Annett; Horvatovich, Peter

    2005-01-01

    The effect of the feeding on the 13C/12C isotope ratio of four endogenous steroid hormones testosterone (T), epi-testosterone (epi-T), dehydroepiandrosterone (DHEA) and etiocholanolone (ETIO) in bovine urine was investigated. An analytical method to determine the accurate isotope ratio was developed

  10. Transient competitive complexation in biological kinetic isotope fractionation explains nonsteady isotopic effects: Theory and application to denitrification in soils

    Science.gov (United States)

    Maggi, Federico; Riley, William J.

    2009-12-01

    The theoretical formulation of biological kinetic isotope fractionation often assumes first-order or Michaelis-Menten kinetics, the latter solved under the quasi-steady state assumption. Both formulations lead to a constant isotope fractionation factor, therefore they may return incorrect estimations of isotopic effects and misleading interpretations of isotopic signatures when fractionation is not a steady process. We have analyzed the isotopic signature of denitrification in biogeochemical soil systems by Menyailo and Hungate (2006) in which high and variable 15N-N2O enrichment during N2O production and inverse isotope fractionation during N2O consumption could not be explained with first-order kinetics and the Rayleigh equation, or with Michaelis-Menten kinetics. When Michaelis-Menten kinetics were coupled to Monod kinetics to describe biomass and enzyme dynamics, and the quasi-steady state assumption was relaxed, transient Michaelis-Menten-Monod kinetics accurately reproduced the observed concentrations, and variable and inverse isotope fractionations. These results imply a substantial revision in modeling isotopic effects, suggesting that steady state kinetics such as first-order, Rayleigh, and classic Michaelis-Menten kinetics should be superseded by transient kinetics in conjunction with biomass and enzyme dynamics.

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

    Science.gov (United States)

    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.

  12. A carbon isotope budget for an anoxic marine sediment

    International Nuclear Information System (INIS)

    Boehme, S.E.; Blair, N.E.

    1991-01-01

    A carbon isotope budget has been determined for the coastal marine site, Cape Lookout Bight, NC. Isotope measurements of methane and σCO 2 fluxing out and buried in these sediments were applied to previously measured flux data (Martens et al., in press) to predict the isotopic composition of the incoming metabolizable organic matter. Methane leaves the sediment predominantly via ebullition with an isotopic composition of -60 per mil. Less than 2% of the methane produced is buried with an average diffusional flux value of -17 per mil and a burial value of +11 per mil. The isotope budget predicts a metabolizable organic carbon isotope signature of -19.3 per mil which is in excellent agreement with the measured total organic carbon value of -19.2 ± 0.3 per mil implying that the dominant remineralization processes have been identified

  13. Highly accurate prediction of food challenge outcome using routinely available clinical data.

    Science.gov (United States)

    DunnGalvin, Audrey; Daly, Deirdre; Cullinane, Claire; Stenke, Emily; Keeton, Diane; Erlewyn-Lajeunesse, Mich; Roberts, Graham C; Lucas, Jane; Hourihane, Jonathan O'B

    2011-03-01

    Serum specific IgE or skin prick tests are less useful at levels below accepted decision points. We sought to develop and validate a model to predict food challenge outcome by using routinely collected data in a diverse sample of children considered suitable for food challenge. The proto-algorithm was generated by using a limited data set from 1 service (phase 1). We retrospectively applied, evaluated, and modified the initial model by using an extended data set in another center (phase 2). Finally, we prospectively validated the model in a blind study in a further group of children undergoing food challenge for peanut, milk, or egg in the second center (phase 3). Allergen-specific models were developed for peanut, egg, and milk. Phase 1 (N = 429) identified 5 clinical factors associated with diagnosis of food allergy by food challenge. In phase 2 (N = 289), we examined the predictive ability of 6 clinical factors: skin prick test, serum specific IgE, total IgE minus serum specific IgE, symptoms, sex, and age. In phase 3 (N = 70), 97% of cases were accurately predicted as positive and 94% as negative. Our model showed an advantage in clinical prediction compared with serum specific IgE only, skin prick test only, and serum specific IgE and skin prick test (92% accuracy vs 57%, and 81%, respectively). Our findings have implications for the improved delivery of food allergy-related health care, enhanced food allergy-related quality of life, and economized use of health service resources by decreasing the number of food challenges performed. Copyright © 2011 American Academy of Allergy, Asthma & Immunology. Published by Mosby, Inc. All rights reserved.

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

    International Nuclear Information System (INIS)

    Mohammad Edwin Syah Lubis; Zaharah Abd Rahman; Sharifuddin Abd Hamid

    1997-01-01

    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

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

    CERN Document Server

    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.

  16. Atomic masses of rare-earth isotopes

    International Nuclear Information System (INIS)

    Schmidt-Ott, W.D.; Kantus, R.; Runte, E.

    1981-01-01

    A survey is given of decay energies of rare-earth isotopes measured in electron-capture decay by relative Psub(K) ratios, ECsub(K)/β + , and EC/β + ratios. Atomic masses of A = 147 isotopes and of 146 Gd and 148 Dy were derived. The masses of these isotopes and of α-decaying precessors are compared with predictions of current mass formulae. The subshell closure at Z = 64 is shown for N = 82, and 84 isotones. (orig.)

  17. Isotopes as validation tools for global climate models

    International Nuclear Information System (INIS)

    Henderson-Sellers, A.

    2001-01-01

    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

  18. Transient competitive complexation in biological kinetic isotope fractionation explains non-steady isotopic effects: Theory and application to denitrification in soils

    Energy Technology Data Exchange (ETDEWEB)

    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.

  19. Species specific isotope dilution for the accurate and SI traceable determination of arsenobetaine and methylmercury in cuttlefish and prawn

    International Nuclear Information System (INIS)

    Kumkrong, Paramee; Thiensong, Benjaporn; Le, Phuong Mai; McRae, Garnet; Windust, Anthony; Deawtong, Suladda; Meija, Juris; Maxwell, Paulette; Yang, Lu; Mester, Zoltán

    2016-01-01

    Methods based on species specific isotope dilution were developed for the accurate and SI traceable determination of arsenobetaine (AsBet) and methylmercury (MeHg) in prawn and cuttlefish tissues by LC-MS/MS and SPME GC-ICPMS. Quantitation of AsBet and MeHg were achieved by using a "1"3C-enriched AsBet spike (NRC CRM CBET-1) and an enriched spike of Me"1"9"8Hg (NRC CRM EMMS-1), respectively, wherein analyte mass fractions in enriched spikes were determined by reverse isotope dilution using natural abundance AsBet and MeHg primary standards. Purity of these primary standards were characterized by quantitative "1H-NMR with the use of NIST SRM 350b benzoic acid as a primary calibrator, ensuring the final measurement results traceable to SI. Validation of employed methods of ID LC-MS/MS and ID SPME GC-ICPMS was demonstrated by analysis of several biological CRMs (DORM-4, TORT-3, DOLT-5, BCR-627 and BCR-463) with satisfying results. The developed methods were applied for the determination of AsBet and MeHg in two new certified reference materials (CRMs) prawn (PRON-1) and cuttlefish (SQID-1) produced jointly by Thailand Institute of Scientific and Technological Research (TISTR) and National Research Council Canada (NRC). With additional measurements of AsBet using LC-ICPMS with standard additions calibration and external calibration at NRC and TISTR, respectively, certified values of 1.206 ± 0.058 and 13.96 ± 0.54 mg kg"−"1 for AsBet as As (expanded uncertainty, k = 2) were obtained for the new CRMs PRON-1 and SQID-1, respectively. The reference value of 0.324 ± 0.028 mg kg"−"1 as Hg (expanded uncertainty, k = 2) for MeHg was obtained for the SQID-1 based on the results obtained by ID SPME GC-ICPMS method only, whereas MeHg in PRON-1 was found to be < 0.015 mg kg"−"1. It was found that AsBet comprised 69.7% and 99.0% of total As in the prawn and cuttlefish, respectively, whereas MeHg comprised 94.5% of total Hg in cuttlefish. - Highlights:

  20. An Interpretable Machine Learning Model for Accurate Prediction of Sepsis in the ICU.

    Science.gov (United States)

    Nemati, Shamim; Holder, Andre; Razmi, Fereshteh; Stanley, Matthew D; Clifford, Gari D; Buchman, Timothy G

    2018-04-01

    Sepsis is among the leading causes of morbidity, mortality, and cost overruns in critically ill patients. Early intervention with antibiotics improves survival in septic patients. However, no clinically validated system exists for real-time prediction of sepsis onset. We aimed to develop and validate an Artificial Intelligence Sepsis Expert algorithm for early prediction of sepsis. Observational cohort study. Academic medical center from January 2013 to December 2015. Over 31,000 admissions to the ICUs at two Emory University hospitals (development cohort), in addition to over 52,000 ICU patients from the publicly available Medical Information Mart for Intensive Care-III ICU database (validation cohort). Patients who met the Third International Consensus Definitions for Sepsis (Sepsis-3) prior to or within 4 hours of their ICU admission were excluded, resulting in roughly 27,000 and 42,000 patients within our development and validation cohorts, respectively. None. High-resolution vital signs time series and electronic medical record data were extracted. A set of 65 features (variables) were calculated on hourly basis and passed to the Artificial Intelligence Sepsis Expert algorithm to predict onset of sepsis in the proceeding T hours (where T = 12, 8, 6, or 4). Artificial Intelligence Sepsis Expert was used to predict onset of sepsis in the proceeding T hours and to produce a list of the most significant contributing factors. For the 12-, 8-, 6-, and 4-hour ahead prediction of sepsis, Artificial Intelligence Sepsis Expert achieved area under the receiver operating characteristic in the range of 0.83-0.85. Performance of the Artificial Intelligence Sepsis Expert on the development and validation cohorts was indistinguishable. Using data available in the ICU in real-time, Artificial Intelligence Sepsis Expert can accurately predict the onset of sepsis in an ICU patient 4-12 hours prior to clinical recognition. A prospective study is necessary to determine the

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

    Science.gov (United States)

    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.

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

    Science.gov (United States)

    Xie, Xueshu; Zubarev, Roman A.

    2015-03-01

    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 this hypothesis for the elements C, H, N and O, we designed a precise (standard error +/-0.05%) experiment that measures the parameters of bacterial growth in minimal media with varying isotopic composition. A number of predicted resonance conditions were tested, with significant enhancements in kinetics discovered at these conditions. The combined statistics extremely strongly supports the validity of the isotopic resonance phenomenon (p biotechnology, medicine, chemistry and other areas.

  3. Ion Mobility Mass Spectrometry Direct Isotope Abundance Analysis

    International Nuclear Information System (INIS)

    Manard, Manuel J.; Weeks, Stephan; Kyle, Kevin

    2010-01-01

    The nuclear forensics community is currently engaged in the analysis of illicit nuclear or radioactive material for the purposes of non-proliferations and attribution. One technique commonly employed for gathering nuclear forensics information is isotope analysis. At present, the state-of-the-art methodology for obtaining isotopic distributions is thermal ionization mass spectrometry (TIMS). Although TIMS is highly accurate at determining isotope distributions, the technique requires an elementally pure sample to perform the measurement. The required radiochemical separations give rise to sample preparation times that can be in excess of one to two weeks. Clearly, the nuclear forensics community is in need of instrumentation and methods that can expedite their decision making process in the event of a radiological release or nuclear detonation. Accordingly, we are developing instrumentation that couples a high resolution IM drift cell to the front end of a MS. The IM cell provides a means of separating ions based upon their collision cross-section and mass-to-charge ratio (m/z). Two analytes with the same m/z, but with different collision cross-sections (shapes) would exit the cell at different times, essentially enabling the cell to function in a similar manner to a gas chromatography (GC) column. Thus, molecular and atomic isobaric interferences can be effectively removed from the ion beam. The mobility selected chemical species could then be introduced to a MS for high-resolution mass analysis to generate isotopic distributions of the target analytes. The outcome would be an IM/MS system capable of accurately measuring isotopic distributions while concurrently eliminating isobaric interferences and laboratory radiochemical sample preparation. The overall objective of this project is developing instrumentation and methods to produce near real-time isotope distributions with a modular mass spectrometric system that performs the required gas-phase chemistry and

  4. Temperature dependence of carbon kinetic isotope effect for the oxidation reaction of ethane by OH radicals under atmospherically relevant conditions

    Science.gov (United States)

    Piansawan, Tammarat; Saccon, Marina; Laumer, Werner; Gensch, Iulia; Kiendler-Scharr, Astrid

    2015-04-01

    Modeling of the global distribution of atmospheric ethane sources and sinks by using the 13C isotopic composition requires accurate knowledge of the carbon kinetic isotope effect (KIE) of its atmospheric removal reactions. The quantum mechanical prediction implies the necessity to elucidate the temperature dependence of KIE within atmospherically relevant temperature range by experiment. In this study, the KIE and its temperature dependence for ethane oxidation by OH radicals was investigated at ambient pressure in a temperature range of 243 K to 303 K. The chemical reactions were carried out in a 15 L PFE reaction chamber, suspended in a thermally controlled oven. The isotope ratios of the gas phase components during the course of the reactions were measured by Thermal Desorption -- Gas Chromatography -- Isotope Ratio Mass Spectrometry (TD-GC-IRMS). For each temperature, the KIE was derived from the temporal evolution of the concentration and stable carbon isotope ratio (δ13C) of ethane using a method adapted from the relative reaction rate concept. The room temperature KIE of the ethane reaction with OH radicals was found to be 6.85 ± 0.32 ‰. This value is in agreement with the previously reported value of 8.57 ± 1.95 ‰ [Anderson et al. 2004] but has a substantially lower uncertainty. The experimental results will be discussed with the KIE temperature dependence predicted by quantum mechanical calculations. Reference: Rebecca S. Anderson, Lin Huang, Richard Iannone, Alexandra E. Thompson, and Jochen Rudolph (2004), Carbon Kinetic Isotope Effects in the Gas Phase Reactions of Light Alkanes and Ethene with the OH Radical at 296 ± 4 K, J. Phys. Chem. A, 108, 11537--11544

  5. Carbon isotopic fractionation in live benthic foraminifera -comparison with inorganic precipitate studies

    International Nuclear Information System (INIS)

    Grossmann, E.L.

    1984-01-01

    Carbon and oxygen isotopic analyses have been performed on live-stained aragonitic and calcitic benthic foraminifera and dissolved inorganic carbon from the Southern California Borderland to examine carbon isotopic fractionation in foraminifera. Temperature, salinity and pH data have also been collected to permit accurate determination of the delta 13 C of bicarbonate ion and thus aragonite-HCO 3 - and calcite-HCO 3 - isotopic enrichment factors (epsilonsub(ar-b) and epsilonsub(cl-b), respectively). Only species which precipitate in 18 O equilibrium have been considered. epsilonsub (ar-b) values based on Hoeglundina elegans range from 1.9 per mille at 2.7 deg C to 1.1 per mille at 9.5 deg C. The temperature dependence of epsilonsub(ar-b) is considerably greater than the equilibrium equation would predict and may be due to a vital effect. The calcitic foraminifera Cassidulina tortuosa, Cassidulina braziliensis, and Cassidulina limbata, Bank and Terrace dwellers, have similar delta 13 C values and yield an average epsilonsub(cl-b) value of -0.2 +- 0.1 per mille between 8 deg and 10 deg C. Calcitic Uvigerina curticosta, Uvigerina peregrina, and megalospheric B, argentea, Slope and Basin dwellers, are -0.7 +- 0.1 per mille enriched relative to ambient bicarbonate for 3 to 9 deg C. (author)

  6. A New Approach for Accurate Prediction of Liquid Loading of Directional Gas Wells in Transition Flow or Turbulent Flow

    Directory of Open Access Journals (Sweden)

    Ruiqing Ming

    2017-01-01

    Full Text Available Current common models for calculating continuous liquid-carrying critical gas velocity are established based on vertical wells and laminar flow without considering the influence of deviation angle and Reynolds number on liquid-carrying. With the increase of the directional well in transition flow or turbulent flow, the current common models cannot accurately predict the critical gas velocity of these wells. So we built a new model to predict continuous liquid-carrying critical gas velocity for directional well in transition flow or turbulent flow. It is shown from sensitivity analysis that the correction coefficient is mainly influenced by Reynolds number and deviation angle. With the increase of Reynolds number, the critical liquid-carrying gas velocity increases first and then decreases. And with the increase of deviation angle, the critical liquid-carrying gas velocity gradually decreases. It is indicated from the case calculation analysis that the calculation error of this new model is less than 10%, where accuracy is much higher than those of current common models. It is demonstrated that the continuous liquid-carrying critical gas velocity of directional well in transition flow or turbulent flow can be predicted accurately by using this new model.

  7. Precise determination of sodium in serum by simulated isotope dilution method of inductively coupled plasma mass spectrometry

    International Nuclear Information System (INIS)

    Yan Ying; Zhang Chuanbao; Zhao Haijian; Chen Wenxiang; Shen Ziyu; Wang Xiaoru; Chen Dengyun

    2007-01-01

    A new precise and accurate method for the determination of sodium in serum by inductively coupled plasma mass spectrometry (ICP-MS) was developed. Since 23 Na is the single isotope element, 27 Al is selected as simulated isotope of Na. Al is spiked into serum samples and Na standard solution. 23 Na/ 27 Al ratio in the Na standard solution is determined to assume the natural Na isotope ratio. The serums samples are digested by purified HNO 3 /H 2 O 2 and diluted to get about 0.6 μg·g -1 Al solutions, and the 23 Na/ 27 Al ratios of the serum samples are obtained to calculate the accurate Na concentrations basing on the isotope dilution method. When the simulated isotope dilution method of ICP-MS is applied and Al is selected as the simulated isotope of Na, the precise and accurate Na concentrations in the serums are determined. The inter-day precision of CV<0.13% for one same serum sample is obtained during 3 days 4 measurements. The spike recoveries are between 99.69% and 100.60% for 4 different serum samples and 3 days multi-measurements. The results of measuring standard reference materials of serum sodium are agree with the certified value. The relative difference between 3 days is 0.22%-0.65%, and the relative difference in one bottle is 0.15%-0.44%. The ICP-MS and Al simulated isotope dilution method is proved to be not only precise and accurate, but also quick and convenient for measuring Na in serum. It is promising to be a reference method for precise determination of Na in serum. Since Al is a low cost isotope dilution reagent, the method is possible to be widely applied for serum Na determination. (authors)

  8. Accurate and dynamic predictive model for better prediction in medicine and healthcare.

    Science.gov (United States)

    Alanazi, H O; Abdullah, A H; Qureshi, K N; Ismail, A S

    2018-05-01

    Information and communication technologies (ICTs) have changed the trend into new integrated operations and methods in all fields of life. The health sector has also adopted new technologies to improve the systems and provide better services to customers. Predictive models in health care are also influenced from new technologies to predict the different disease outcomes. However, still, existing predictive models have suffered from some limitations in terms of predictive outcomes performance. In order to improve predictive model performance, this paper proposed a predictive model by classifying the disease predictions into different categories. To achieve this model performance, this paper uses traumatic brain injury (TBI) datasets. TBI is one of the serious diseases worldwide and needs more attention due to its seriousness and serious impacts on human life. The proposed predictive model improves the predictive performance of TBI. The TBI data set is developed and approved by neurologists to set its features. The experiment results show that the proposed model has achieved significant results including accuracy, sensitivity, and specificity.

  9. Atom probe microscopy of zinc isotopic enrichment in ZnO nanorods

    Directory of Open Access Journals (Sweden)

    C. N. Ironside

    2017-02-01

    Full Text Available We report on atomic probe microscopy (APM of isotopically enriched ZnO nanorods that measures the spatial distribution of zinc isotopes in sections of ZnO nanorods for natural abundance natZnO and 64Zn and 66Zn enriched ZnO nanorods. The results demonstrate that APM can accurately quantify isotopic abundances within these nanoscale structures. Therefore the atom probe microscope is a useful tool for characterizing Zn isotopic heterostructures in ZnO. Isotopic heterostructures have been proposed for controlling thermal conductivity and also, combined with neutron transmutation doping, they could be key to a novel technology for producing p-n junctions in ZnO thin films and nanorods.

  10. Accurate prediction of severe allergic reactions by a small set of environmental parameters (NDVI, temperature).

    Science.gov (United States)

    Notas, George; Bariotakis, Michail; Kalogrias, Vaios; Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

    2015-01-01

    Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions.

  11. A Machine Learned Classifier That Uses Gene Expression Data to Accurately Predict Estrogen Receptor Status

    Science.gov (United States)

    Bastani, Meysam; Vos, Larissa; Asgarian, Nasimeh; Deschenes, Jean; Graham, Kathryn; Mackey, John; Greiner, Russell

    2013-01-01

    Background Selecting the appropriate treatment for breast cancer requires accurately determining the estrogen receptor (ER) status of the tumor. However, the standard for determining this status, immunohistochemical analysis of formalin-fixed paraffin embedded samples, suffers from numerous technical and reproducibility issues. Assessment of ER-status based on RNA expression can provide more objective, quantitative and reproducible test results. Methods To learn a parsimonious RNA-based classifier of hormone receptor status, we applied a machine learning tool to a training dataset of gene expression microarray data obtained from 176 frozen breast tumors, whose ER-status was determined by applying ASCO-CAP guidelines to standardized immunohistochemical testing of formalin fixed tumor. Results This produced a three-gene classifier that can predict the ER-status of a novel tumor, with a cross-validation accuracy of 93.17±2.44%. When applied to an independent validation set and to four other public databases, some on different platforms, this classifier obtained over 90% accuracy in each. In addition, we found that this prediction rule separated the patients' recurrence-free survival curves with a hazard ratio lower than the one based on the IHC analysis of ER-status. Conclusions Our efficient and parsimonious classifier lends itself to high throughput, highly accurate and low-cost RNA-based assessments of ER-status, suitable for routine high-throughput clinical use. This analytic method provides a proof-of-principle that may be applicable to developing effective RNA-based tests for other biomarkers and conditions. PMID:24312637

  12. Accurate bearing remaining useful life prediction based on Weibull distribution and artificial neural network

    Science.gov (United States)

    Ben Ali, Jaouher; Chebel-Morello, Brigitte; Saidi, Lotfi; Malinowski, Simon; Fnaiech, Farhat

    2015-05-01

    Accurate remaining useful life (RUL) prediction of critical assets is an important challenge in condition based maintenance to improve reliability and decrease machine's breakdown and maintenance's cost. Bearing is one of the most important components in industries which need to be monitored and the user should predict its RUL. The challenge of this study is to propose an original feature able to evaluate the health state of bearings and to estimate their RUL by Prognostics and Health Management (PHM) techniques. In this paper, the proposed method is based on the data-driven prognostic approach. The combination of Simplified Fuzzy Adaptive Resonance Theory Map (SFAM) neural network and Weibull distribution (WD) is explored. WD is used just in the training phase to fit measurement and to avoid areas of fluctuation in the time domain. SFAM training process is based on fitted measurements at present and previous inspection time points as input. However, the SFAM testing process is based on real measurements at present and previous inspections. Thanks to the fuzzy learning process, SFAM has an important ability and a good performance to learn nonlinear time series. As output, seven classes are defined; healthy bearing and six states for bearing degradation. In order to find the optimal RUL prediction, a smoothing phase is proposed in this paper. Experimental results show that the proposed method can reliably predict the RUL of rolling element bearings (REBs) based on vibration signals. The proposed prediction approach can be applied to prognostic other various mechanical assets.

  13. Reevaluation of the role of nuclear uncertainties in experiments on atomic parity violation with isotopic chains

    International Nuclear Information System (INIS)

    Derevianko, Andrei; Porsev, Sergey G.

    2002-01-01

    In light of new data on neutron distributions from experiments with antiprotonic atoms [Trzcinska et al., Phys. Rev. Lett. 87, 082501 (2001)], we reexamine the role of nuclear-structure uncertainties in the interpretation of measurements of parity violation in atoms using chains of isotopes of the same element. With these new nuclear data, we find an improvement in the sensitivity of isotopic chain measurements to 'new physics' beyond the standard model. We compare possible constraints on 'new physics' with the most accurate to date single-isotope probe of parity violation in the Cs atom. We conclude that presently isotopic chain experiments employing atoms with nuclear charges Z < or approx. 50 may result in more accurate tests of the weak interaction

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

    Energy Technology Data Exchange (ETDEWEB)

    Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul [Heat Island Group, Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, CA 94720 (United States)

    2010-09-15

    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 US latitudes, this metric R{sub E891BN} can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {<=} 5:12 [23 ]) 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. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  16. Size matters. The width and location of a ureteral stone accurately predict the chance of spontaneous passage

    Energy Technology Data Exchange (ETDEWEB)

    Jendeberg, Johan; Geijer, Haakan; Alshamari, Muhammed; Liden, Mats [Oerebro University Hospital, Department of Radiology, Faculty of Medicine and Health, Oerebro (Sweden); Cierzniak, Bartosz [Oerebro University, Department of Surgery, Faculty of Medicine and Health, Oerebro (Sweden)

    2017-11-15

    To determine how to most accurately predict the chance of spontaneous passage of a ureteral stone using information in the diagnostic non-enhanced computed tomography (NECT) and to create predictive models with smaller stone size intervals than previously possible. Retrospectively 392 consecutive patients with ureteric stone on NECT were included. Three radiologists independently measured the stone size. Stone location, side, hydronephrosis, CRP, medical expulsion therapy (MET) and all follow-up radiology until stone expulsion or 26 weeks were recorded. Logistic regressions were performed with spontaneous stone passage in 4 weeks and 20 weeks as the dependent variable. The spontaneous passage rate in 20 weeks was 312 out of 392 stones, 98% in 0-2 mm, 98% in 3 mm, 81% in 4 mm, 65% in 5 mm, 33% in 6 mm and 9% in ≥6.5 mm wide stones. The stone size and location predicted spontaneous ureteric stone passage. The side and the grade of hydronephrosis only predicted stone passage in specific subgroups. Spontaneous passage of a ureteral stone can be predicted with high accuracy with the information available in the NECT. We present a prediction method based on stone size and location. (orig.)

  17. Paradigms in isotope dilution mass spectrometry for elemental speciation analysis

    International Nuclear Information System (INIS)

    Meija, Juris; Mester, Zoltan

    2008-01-01

    Isotope dilution mass spectrometry currently stands out as the method providing results with unchallenged precision and accuracy in elemental speciation. However, recent history of isotope dilution mass spectrometry has shown that the extent to which this primary ratio measurement method can deliver accurate results is still subject of active research. In this review, we will summarize the fundamental prerequisites behind isotope dilution mass spectrometry and discuss their practical limits of validity and effects on the accuracy of the obtained results. This review is not to be viewed as a critique of isotope dilution; rather its purpose is to highlight the lesser studied aspects that will ensure and elevate current supremacy of the results obtained from this method

  18. Continuous measurements of isotopic composition of water vapour on the East Antarctic Plateau

    Directory of Open Access Journals (Sweden)

    M. Casado

    2016-07-01

    Full Text Available Water stable isotopes in central Antarctic ice cores are critical to quantify past temperature changes. Accurate temperature reconstructions require one to understand the processes controlling surface snow isotopic composition. Isotopic fractionation processes occurring in the atmosphere and controlling snowfall isotopic composition are well understood theoretically and implemented in atmospheric models. However, post-deposition processes are poorly documented and understood. To quantitatively interpret the isotopic composition of water archived in ice cores, it is thus essential to study the continuum between surface water vapour, precipitation, surface snow and buried snow. Here, we target the isotopic composition of water vapour at Concordia Station, where the oldest EPICA Dome C ice cores have been retrieved. While snowfall and surface snow sampling is routinely performed, accurate measurements of surface water vapour are challenging in such cold and dry conditions. New developments in infrared spectroscopy enable now the measurement of isotopic composition in water vapour traces. Two infrared spectrometers have been deployed at Concordia, allowing continuous, in situ measurements for 1 month in December 2014–January 2015. Comparison of the results from infrared spectroscopy with laboratory measurements of discrete samples trapped using cryogenic sampling validates the relevance of the method to measure isotopic composition in dry conditions. We observe very large diurnal cycles in isotopic composition well correlated with temperature diurnal cycles. Identification of different behaviours of isotopic composition in the water vapour associated with turbulent or stratified regime indicates a strong impact of meteorological processes in local vapour/snow interaction. Even if the vapour isotopic composition seems to be, at least part of the time, at equilibrium with the local snow, the slope of δD against δ18O prevents us from identifying

  19. An Extrapolation of a Radical Equation More Accurately Predicts Shelf Life of Frozen Biological Matrices.

    Science.gov (United States)

    De Vore, Karl W; Fatahi, Nadia M; Sass, John E

    2016-08-01

    Arrhenius modeling of analyte recovery at increased temperatures to predict long-term colder storage stability of biological raw materials, reagents, calibrators, and controls is standard practice in the diagnostics industry. Predicting subzero temperature stability using the same practice is frequently criticized but nevertheless heavily relied upon. We compared the ability to predict analyte recovery during frozen storage using 3 separate strategies: traditional accelerated studies with Arrhenius modeling, and extrapolation of recovery at 20% of shelf life using either ordinary least squares or a radical equation y = B1x(0.5) + B0. Computer simulations were performed to establish equivalence of statistical power to discern the expected changes during frozen storage or accelerated stress. This was followed by actual predictive and follow-up confirmatory testing of 12 chemistry and immunoassay analytes. Linear extrapolations tended to be the most conservative in the predicted percent recovery, reducing customer and patient risk. However, the majority of analytes followed a rate of change that slowed over time, which was fit best to a radical equation of the form y = B1x(0.5) + B0. Other evidence strongly suggested that the slowing of the rate was not due to higher-order kinetics, but to changes in the matrix during storage. Predicting shelf life of frozen products through extrapolation of early initial real-time storage analyte recovery should be considered the most accurate method. Although in this study the time required for a prediction was longer than a typical accelerated testing protocol, there are less potential sources of error, reduced costs, and a lower expenditure of resources. © 2016 American Association for Clinical Chemistry.

  20. Stable isotope analysis in primatology: a critical review.

    Science.gov (United States)

    Sandberg, Paul A; Loudon, James E; Sponheimer, Matt

    2012-11-01

    Stable isotope analysis has become an important tool in ecology over the last 25 years. A wealth of ecological information is stored in animal tissues in the relative abundances of the stable isotopes of several elements, particularly carbon and nitrogen, because these isotopes navigate through ecological processes in predictable ways. Stable carbon and nitrogen isotopes have been measured in most primate taxonomic groups and have yielded information about dietary content, dietary variability, and habitat use. Stable isotopes have recently proven useful for addressing more fine-grained questions about niche dynamics and anthropogenic effects on feeding ecology. Here, we discuss stable carbon and nitrogen isotope systematics and critically review the published stable carbon and nitrogen isotope data for modern primates with a focus on the problems and prospects for future stable isotope applications in primatology. © 2012 Wiley Periodicals, Inc.

  1. Computational Replication of the Primary Isotope Dependence of Secondary Kinetic Isotope Effects in Solution Hydride-Transfer Reactions: Supporting the Isotopically Different Tunneling Ready State Conformations.

    Science.gov (United States)

    Derakhshani-Molayousefi, Mortaza; Kashefolgheta, Sadra; Eilers, James E; Lu, Yun

    2016-06-30

    We recently reported a study of the steric effect on the 1° isotope dependence of 2° KIEs for several hydride-transfer reactions in solution (J. Am. Chem. Soc. 2015, 137, 6653). The unusual 2° KIEs decrease as the 1° isotope changes from H to D, and more in the sterically hindered systems. These were explained in terms of a more crowded tunneling ready state (TRS) conformation in D-tunneling, which has a shorter donor-acceptor distance (DAD) than in H-tunneling. To examine the isotopic DAD difference explanation, in this paper, following an activated motion-assisted H-tunneling model that requires a shorter DAD in a heavier isotope transfer process, we computed the 2° KIEs at various H/D positions at different DADs (2.9 Å to 3.5 Å) for the hydride-transfer reactions from 2-propanol to the xanthylium and thioxanthylium ions (Xn(+) and TXn(+)) and their 9-phenyl substituted derivatives (Ph(T)Xn(+)). The calculated 2° KIEs match the experiments and the calculated DAD effect on the 2° KIEs fits the observed 1° isotope effect on the 2° KIEs. These support the motion-assisted H-tunneling model and the isotopically different TRS conformations. Furthermore, it was found that the TRS of the sterically hindered Ph(T)Xn(+) system does not possess a longer DAD than that of the (T)Xn(+) system. This predicts a no larger 1° KIE in the former system than in the latter. The observed 1° KIE order is, however, contrary to the prediction. This implicates the stronger DAD-compression vibrations coupled to the bulky Ph(T)Xn(+) reaction coordinate.

  2. Species specific isotope dilution for the accurate and SI traceable determination of arsenobetaine and methylmercury in cuttlefish and prawn

    Energy Technology Data Exchange (ETDEWEB)

    Kumkrong, Paramee [National Research Council Canada, 1200 Montreal Rd, Ottawa, Ontario, K1A 0R6 (Canada); Thailand Institute of Scientific and Technological Research, 35 Mu 3 Tambon Khlong Ha, Amphoe Khlong Luang, Pathum Thani, 12120 (Thailand); Thiensong, Benjaporn [Thailand Institute of Scientific and Technological Research, 35 Mu 3 Tambon Khlong Ha, Amphoe Khlong Luang, Pathum Thani, 12120 (Thailand); Le, Phuong Mai; McRae, Garnet; Windust, Anthony [National Research Council Canada, 1200 Montreal Rd, Ottawa, Ontario, K1A 0R6 (Canada); Deawtong, Suladda [Thailand Institute of Scientific and Technological Research, 35 Mu 3 Tambon Khlong Ha, Amphoe Khlong Luang, Pathum Thani, 12120 (Thailand); Meija, Juris; Maxwell, Paulette [National Research Council Canada, 1200 Montreal Rd, Ottawa, Ontario, K1A 0R6 (Canada); Yang, Lu, E-mail: Lu.yang@nrc-cnrc.gc.ca [National Research Council Canada, 1200 Montreal Rd, Ottawa, Ontario, K1A 0R6 (Canada); Mester, Zoltán [National Research Council Canada, 1200 Montreal Rd, Ottawa, Ontario, K1A 0R6 (Canada)

    2016-11-02

    Methods based on species specific isotope dilution were developed for the accurate and SI traceable determination of arsenobetaine (AsBet) and methylmercury (MeHg) in prawn and cuttlefish tissues by LC-MS/MS and SPME GC-ICPMS. Quantitation of AsBet and MeHg were achieved by using a {sup 13}C-enriched AsBet spike (NRC CRM CBET-1) and an enriched spike of Me{sup 198}Hg (NRC CRM EMMS-1), respectively, wherein analyte mass fractions in enriched spikes were determined by reverse isotope dilution using natural abundance AsBet and MeHg primary standards. Purity of these primary standards were characterized by quantitative {sup 1}H-NMR with the use of NIST SRM 350b benzoic acid as a primary calibrator, ensuring the final measurement results traceable to SI. Validation of employed methods of ID LC-MS/MS and ID SPME GC-ICPMS was demonstrated by analysis of several biological CRMs (DORM-4, TORT-3, DOLT-5, BCR-627 and BCR-463) with satisfying results. The developed methods were applied for the determination of AsBet and MeHg in two new certified reference materials (CRMs) prawn (PRON-1) and cuttlefish (SQID-1) produced jointly by Thailand Institute of Scientific and Technological Research (TISTR) and National Research Council Canada (NRC). With additional measurements of AsBet using LC-ICPMS with standard additions calibration and external calibration at NRC and TISTR, respectively, certified values of 1.206 ± 0.058 and 13.96 ± 0.54 mg kg{sup −1} for AsBet as As (expanded uncertainty, k = 2) were obtained for the new CRMs PRON-1 and SQID-1, respectively. The reference value of 0.324 ± 0.028 mg kg{sup −1} as Hg (expanded uncertainty, k = 2) for MeHg was obtained for the SQID-1 based on the results obtained by ID SPME GC-ICPMS method only, whereas MeHg in PRON-1 was found to be < 0.015 mg kg{sup −1}. It was found that AsBet comprised 69.7% and 99.0% of total As in the prawn and cuttlefish, respectively, whereas MeHg comprised 94.5% of total Hg in

  3. Does the emergency surgery score accurately predict outcomes in emergent laparotomies?

    Science.gov (United States)

    Peponis, Thomas; Bohnen, Jordan D; Sangji, Naveen F; Nandan, Anirudh R; Han, Kelsey; Lee, Jarone; Yeh, D Dante; de Moya, Marc A; Velmahos, George C; Chang, David C; Kaafarani, Haytham M A

    2017-08-01

    The emergency surgery score is a mortality-risk calculator for emergency general operation patients. We sought to examine whether the emergency surgery score predicts 30-day morbidity and mortality in a high-risk group of patients undergoing emergent laparotomy. Using the 2011-2012 American College of Surgeons National Surgical Quality Improvement Program database, we identified all patients who underwent emergent laparotomy using (1) the American College of Surgeons National Surgical Quality Improvement Program definition of "emergent," and (2) all Current Procedural Terminology codes denoting a laparotomy, excluding aortic aneurysm rupture. Multivariable logistic regression analyses were performed to measure the correlation (c-statistic) between the emergency surgery score and (1) 30-day mortality, and (2) 30-day morbidity after emergent laparotomy. As sensitivity analyses, the correlation between the emergency surgery score and 30-day mortality was also evaluated in prespecified subgroups based on Current Procedural Terminology codes. A total of 26,410 emergent laparotomy patients were included. Thirty-day mortality and morbidity were 10.2% and 43.8%, respectively. The emergency surgery score correlated well with mortality (c-statistic = 0.84); scores of 1, 11, and 22 correlated with mortalities of 0.4%, 39%, and 100%, respectively. Similarly, the emergency surgery score correlated well with morbidity (c-statistic = 0.74); scores of 0, 7, and 11 correlated with complication rates of 13%, 58%, and 79%, respectively. The morbidity rates plateaued for scores higher than 11. Sensitivity analyses demonstrated that the emergency surgery score effectively predicts mortality in patients undergoing emergent (1) splenic, (2) gastroduodenal, (3) intestinal, (4) hepatobiliary, or (5) incarcerated ventral hernia operation. The emergency surgery score accurately predicts outcomes in all types of emergent laparotomy patients and may prove valuable as a bedside decision

  4. A machine learned classifier that uses gene expression data to accurately predict estrogen receptor status.

    Directory of Open Access Journals (Sweden)

    Meysam Bastani

    Full Text Available BACKGROUND: Selecting the appropriate treatment for breast cancer requires accurately determining the estrogen receptor (ER status of the tumor. However, the standard for determining this status, immunohistochemical analysis of formalin-fixed paraffin embedded samples, suffers from numerous technical and reproducibility issues. Assessment of ER-status based on RNA expression can provide more objective, quantitative and reproducible test results. METHODS: To learn a parsimonious RNA-based classifier of hormone receptor status, we applied a machine learning tool to a training dataset of gene expression microarray data obtained from 176 frozen breast tumors, whose ER-status was determined by applying ASCO-CAP guidelines to standardized immunohistochemical testing of formalin fixed tumor. RESULTS: This produced a three-gene classifier that can predict the ER-status of a novel tumor, with a cross-validation accuracy of 93.17±2.44%. When applied to an independent validation set and to four other public databases, some on different platforms, this classifier obtained over 90% accuracy in each. In addition, we found that this prediction rule separated the patients' recurrence-free survival curves with a hazard ratio lower than the one based on the IHC analysis of ER-status. CONCLUSIONS: Our efficient and parsimonious classifier lends itself to high throughput, highly accurate and low-cost RNA-based assessments of ER-status, suitable for routine high-throughput clinical use. This analytic method provides a proof-of-principle that may be applicable to developing effective RNA-based tests for other biomarkers and conditions.

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

    Directory of Open Access Journals (Sweden)

    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.

  6. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    Science.gov (United States)

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. Copyright © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

    Directory of Open Access Journals (Sweden)

    Kevin E McCluney

    2010-12-01

    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.

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

    Science.gov (United States)

    McCluney, Kevin E; Sabo, John L

    2010-12-31

    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.

  9. Isotopic dependence of GCR fluence behind shielding

    International Nuclear Information System (INIS)

    Cucinotta, Francis A.; Wilson, John W.; Saganti, Premkumar; Hu, Xiaodong; 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 (∼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

  10. 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

    International Nuclear Information System (INIS)

    Bourgeois, M.; Isnard, H.; Gourgiotis, A.; Stadelmann, G.; Gautier, C.; Mialle, S.; Nonell, A.; Chartier, F.

    2011-01-01

    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 153 Eu). After irradiation of around 5 mg of Eu 2 O 3 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 152 Sm/ 153 Eu ratio. These on-line measurements were associated with the double spike isotope dilution technique after calibration of a 147 Sm/ 151 Eu 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 152 Sm/ 153 Eu 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)

  11. Direct quantification of creatinine in human urine by using isotope dilution extractive electrospray ionization tandem mass spectrometry

    International Nuclear Information System (INIS)

    Li Xue; Fang Xiaowei; Yu Zhiqiang; Sheng Guoying; Wu Minghong; Fu Jiamo; Chen Huanwen

    2012-01-01

    Highlights: ► High throughput analysis of urinary creatinine is achieved by using ID-EESI–MS/MS. ► Urine sample is directly analyzed and no sample pre-treatment is required. ► Accurate quantification is accomplished with isotope dilution technique. - Abstract: Urinary creatinine (CRE) is an important biomarker of renal function. Fast and accurate quantification of CRE in human urine is required by clinical research. By using isotope dilution extractive electrospray ionization tandem mass spectrometry (EESI–MS/MS) a high throughput method for direct and accurate quantification of urinary CRE was developed in this study. Under optimized conditions, the method detection limit was lower than 50 μg L −1 . Over the concentration range investigated (0.05–10 mg L −1 ), the calibration curve was obtained with satisfactory linearity (R 2 = 0.9861), and the relative standard deviation (RSD) values for CRE and isotope-labeled CRE (CRE-d3) were 7.1–11.8% (n = 6) and 4.1–11.3% (n = 6), respectively. The isotope dilution EESI–MS/MS method was validated by analyzing six human urine samples, and the results were comparable with the conventional spectrophotometric method (based on the Jaffe reaction). Recoveries for individual urine samples were 85–111% and less than 0.3 min was taken for each measurement, indicating that the present isotope dilution EESI–MS/MS method is a promising strategy for the fast and accurate quantification of urinary CRE in clinical laboratories.

  12. Isotopic biases for actinide-only burnup credit

    International Nuclear Information System (INIS)

    Rahimi, M.; Lancaster, D.; Hoeffer, B.; Nichols, M.

    1997-01-01

    The primary purpose of this paper is to present the new methodology for establishing bias and uncertainty associated with isotopic prediction in spent fuel assemblies for burnup credit analysis. The analysis applies to the design of criticality control systems for spent fuel casks. A total of 54 spent fuel samples were modeled and analyzed using the Shielding Analyses Sequence (SAS2H). Multiple regression analysis and a trending test were performed to develop isotopic correction factors for 10 actinide burnup credit isotopes. 5 refs., 1 tab

  13. Fractionation of hydrogen, oxygen and carbon isotopes in n-alkanes and cellulose of three Sphagnum species

    NARCIS (Netherlands)

    Brader, A.V.; Winden, J.F.; Bohncke, S.J.P.; Beets, C.J.; Reichart, G.-J.; De Leeuw, J.W.

    2010-01-01

    Compound-specific isotope measurements of organic compounds are increasingly important in palaeoclimate reconstruction. Searching for more accurate peat-based palaeoenvironmental proxies, compound-specific fractionation of stable C, H and O isotopes of organic compounds synthesized by Sphagnum were

  14. High Resolution Gamma Ray Analysis of Medical Isotopes

    Science.gov (United States)

    Chillery, Thomas

    2015-10-01

    Compton-suppressed high-purity Germanium detectors at the University of Massachusetts Lowell have been used to study medical radioisotopes produced at Brookhaven Linac Isotope Producer (BLIP), in particular isotopes such as Pt-191 used for cancer therapy in patients. The ability to precisely analyze the concentrations of such radio-isotopes is essential for both production facilities such as Brookhaven and consumer hospitals across the U.S. Without accurate knowledge of the quantities and strengths of these isotopes, it is possible for doctors to administer incorrect dosages to patients, thus leading to undesired results. Samples have been produced at Brookhaven and shipped to UML, and the advanced electronics and data acquisition capabilities at UML have been used to extract peak areas in the gamma decay spectra. Levels of Pt isotopes in diluted samples have been quantified, and reaction cross-sections deduced from the irradiation parameters. These provide both cross checks with published work, as well as a rigorous quantitative framework with high quality state-of-the-art detection apparatus in use in the experimental nuclear physics community.

  15. Thermal Conductivity of Nanotubes: Effects of Chirality and Isotope Impurity

    OpenAIRE

    Gang, Zhang; Li, Baowen

    2005-01-01

    We study the dependence of thermal conductivity of single walled nanotubes (SWNT) on chirality and isotope impurity by nonequilibrium molecular dynamics method with accurate potentials. It is found that, contrary to electronic conductivity, the thermal conductivity is insensitive to the chirality. The isotope impurity, however, can reduce the thermal conductivity up to 60% and change the temperature dependence behavior. We also study the dependence of thermal conductivity on tube length for t...

  16. Reorientation measurements on tungsten isotopes

    Energy Technology Data Exchange (ETDEWEB)

    O' Brien, J J; Saladin, J X; Baktash, C; Alessi, J G [Pittsburgh Univ., Pa. (USA)

    1977-11-14

    In a particle-..gamma.. coincidence experiment, a thick tungsten target, of natural isotopic abundance, was bombarded with ..cap alpha.. and /sup 16/O beams. From analysis of the deexcitation ..gamma..-rays following Coulomb excitation, the spectroscopic quadrupole moment of the second 2/sup +/ state (the 2/sup +/' state) was determined for /sup 186/W and /sup 184/W. In a separate Coulomb excitation experiment a thin, isotopically enriched /sup 186/W target was bombarded with /sup 16/O ions. From analysis of projectiles scattered elastically and inelastically the quadrupole moment of the 2/sup +/' state of /sup 186/W was extracted. The results of the two experiments are in good agreement. The quadrupole moment of the 2/sup +/' state is found to be opposite in sign to that of the first 2/sup +/ state for both isotopes studied. However, its magnitude decreases rapidly in going from /sup 186/W to /sup 184/W, in contrast to the predictions of the rotation-vibration of asymmetric rotor models. The microscopic theory of Kumar and Baranger does predict the experimental trend, qualitatively. Thus the present results are interpreted as being evidence of strong coupling between ..beta.. and ..gamma.. degrees of freedom in the tungsten isotopes, which, according to the theory of Kumar and Baranger, is the source of the reduced value of the quadrupole moment.

  17. Calculation of isotopic mass and energy production by a matrix operator method

    International Nuclear Information System (INIS)

    Lee, C.E.

    1976-08-01

    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

  18. Accurate prediction of the dew points of acidic combustion gases by using an artificial neural network model

    International Nuclear Information System (INIS)

    ZareNezhad, Bahman; Aminian, Ali

    2011-01-01

    This paper presents a new approach based on using an artificial neural network (ANN) model for predicting the acid dew points of the combustion gases in process and power plants. The most important acidic combustion gases namely, SO 3 , SO 2 , NO 2 , HCl and HBr are considered in this investigation. Proposed Network is trained using the Levenberg-Marquardt back propagation algorithm and the hyperbolic tangent sigmoid activation function is applied to calculate the output values of the neurons of the hidden layer. According to the network's training, validation and testing results, a three layer neural network with nine neurons in the hidden layer is selected as the best architecture for accurate prediction of the acidic combustion gases dew points over wide ranges of acid and moisture concentrations. The proposed neural network model can have significant application in predicting the condensation temperatures of different acid gases to mitigate the corrosion problems in stacks, pollution control devices and energy recovery systems.

  19. Shifts in rotifer life history in response to stable isotope enrichment: testing theories of isotope effects on organismal growth

    Science.gov (United States)

    2017-01-01

    In ecology, stable isotope labelling is commonly used for tracing material transfer in trophic interactions, nutrient budgets and biogeochemical processes. The main assumption in this approach is that the enrichment with a heavy isotope has no effect on the organism growth and metabolism. This assumption is, however, challenged by theoretical considerations and experimental studies on kinetic isotope effects in vivo. Here, I demonstrate profound changes in life histories of the rotifer Brachionus plicatilis fed 15N-enriched algae (0.4–5.0 at%); i.e. at the enrichment levels commonly used in ecological studies. These findings support theoretically predicted effects of heavy isotope enrichment on growth, metabolism and ageing in biological systems and underline the importance of accounting for such effects when using stable isotope labelling in experimental studies. PMID:28405367

  20. Interactions of hydrogen isotopes and oxides with metal tubes

    International Nuclear Information System (INIS)

    Longhurst, G. R.; Cleaver, J.

    2008-01-01

    Understanding and accounting for interaction of hydrogen isotopes and their oxides with metal surfaces is important for persons working with tritium systems. Reported data from several investigators have shown that the processes of oxidation, adsorption, absorption, and permeation are all coupled and interactive. A computer model has been developed for predicting the interaction of hydrogen isotopes and their corresponding oxides in a flowing carrier gas stream with the walls of a metallic tube, particularly at low hydrogen concentrations. An experiment has been constructed to validate the predictive model. Predictions from modeling lead to unexpected experiment results. (authors)

  1. Interactions of hydrogen isotopes and oxides with metal tubes

    Energy Technology Data Exchange (ETDEWEB)

    Longhurst, G. R. [Idaho National Laboratory, P.O. Box 1625, Idaho Falls, ID 83415-3860 (United States); Cleaver, J. [Idaho State Univ., 921 South 8th Avenue, Pocatello, ID 83201 (United States)

    2008-07-15

    Understanding and accounting for interaction of hydrogen isotopes and their oxides with metal surfaces is important for persons working with tritium systems. Reported data from several investigators have shown that the processes of oxidation, adsorption, absorption, and permeation are all coupled and interactive. A computer model has been developed for predicting the interaction of hydrogen isotopes and their corresponding oxides in a flowing carrier gas stream with the walls of a metallic tube, particularly at low hydrogen concentrations. An experiment has been constructed to validate the predictive model. Predictions from modeling lead to unexpected experiment results. (authors)

  2. Interactions of Hydrogen Isotopes and Oxides with Metal Tubes

    International Nuclear Information System (INIS)

    Longhurst, Glen R.

    2008-01-01

    Understanding and accounting for interaction of hydrogen isotopes and their oxides with metal surfaces is important for persons working with tritium systems. Reported data from several investigators have shown that the processes of oxidation, adsorption, absorption, and permeation are all coupled and interactive. A computer model has been developed for predicting the interaction of hydrogen isotopes and their corresponding oxides in a flowing carrier gas stream with the walls of a metallic tube, particularly at low hydrogen concentrations. An experiment has been constructed to validate the predictive model. Predictions from modeling lead to unexpected experiment results

  3. Predicting Falls in People with Multiple Sclerosis: Fall History Is as Accurate as More Complex Measures

    Directory of Open Access Journals (Sweden)

    Michelle H. Cameron

    2013-01-01

    Full Text Available Background. Many people with MS fall, but the best method for identifying those at increased fall risk is not known. Objective. To compare how accurately fall history, questionnaires, and physical tests predict future falls and injurious falls in people with MS. Methods. 52 people with MS were asked if they had fallen in the past 2 months and the past year. Subjects were also assessed with the Activities-specific Balance Confidence, Falls Efficacy Scale-International, and Multiple Sclerosis Walking Scale-12 questionnaires, the Expanded Disability Status Scale, Timed 25-Foot Walk, and computerized dynamic posturography and recorded their falls daily for the following 6 months with calendars. The ability of baseline assessments to predict future falls was compared using receiver operator curves and logistic regression. Results. All tests individually provided similar fall prediction (area under the curve (AUC 0.60–0.75. A fall in the past year was the best predictor of falls (AUC 0.75, sensitivity 0.89, specificity 0.56 or injurious falls (AUC 0.69, sensitivity 0.96, specificity 0.41 in the following 6 months. Conclusion. Simply asking people with MS if they have fallen in the past year predicts future falls and injurious falls as well as more complex, expensive, or time-consuming approaches.

  4. Application of zinc isotope tracer technology in tracing soil heavy metal pollution

    Science.gov (United States)

    Norbu, Namkha; Wang, Shuguang; Xu, Yan; Yang, Jianqiang; Liu, Qiang

    2017-08-01

    Recent years the soil heavy metal pollution has become increasingly serious, especially the zinc pollution. Due to the complexity of this problem, in order to prevent and treat the soil pollution, it's crucial to accurately and quickly find out the pollution sources and control them. With the development of stable isotope tracer technology, it's able to determine the composition of zinc isotope. Based on the theory of zinc isotope tracer technique, and by means of doing some latest domestic and overseas literature research about the zinc isotope multi-receiving cups of inductively coupled plasma mass spectrometer (MC-ICP-MS) testing technology, this paper summarized the latest research results about the pollution tracer of zinc isotope, and according to the deficiencies and existing problems of previous research, made outlooks of zinc isotope fractionation mechanism, repository establishment and tracer multiple solutions.

  5. Isotope ratio in stellar atmospheres and nucleosynthesis

    International Nuclear Information System (INIS)

    Barbuy, B.L.S.

    1987-01-01

    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 12 C: 13 C and 24 Mg: 25 Mg: 26 Mg 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) [pt

  6. Diet-to-female and female-to-pup isotopic discrimination in South American sea lions.

    Science.gov (United States)

    Drago, Massimiliano; Franco-Trecu, Valentina; Cardona, Luis; Inchausti, Pablo

    2015-08-30

    The use of accurate, species-specific diet-tissue discrimination factors is a critical requirement when applying stable isotope mixing models to predict consumer diet composition. Thus, diet-to-female and female-to-pup isotopic discrimination factors in several tissues for both captive and wild South American sea lions were estimated to provide appropriate values for quantifying feeding preferences at different timescales in the wild populations of this species. Stable carbon and nitrogen isotope ratios in the blood components of two female-pup pairs and females' prey muscle from captive individuals were determined by elemental analyzer/isotope ratio mass spectrometry (EA/IRMS) to calculate the respective isotopic discrimination factors. The same analysis was carried out in both blood components, and skin and hair tissues for eight female-pup pairs from wild individuals. Mean diet-to-female Δ(13) C and Δ(15) N values were higher than the female-to-pup ones. Pup tissues were more (15) N-enriched than their mothers but (13) C-depleted in serum and plasma tissues. In most of the tissue comparisons, we found differences in both Δ(15) N and Δ(13) C values, supporting tissue-specific discrimination. We found no differences between captive and wild female-to-pup discrimination factors either in Δ(13) C or Δ(15) N values of blood components. Only the stable isotope ratios in pup blood are good proxies of the individual lactating females. Thus, we suggest that blood components are more appropriate to quantify the feeding habits of wild individuals of this species. Furthermore, because female-to-pup discrimination factors for blood components did not differ between captive and wild individuals, we suggest that results for captive experiments can be extrapolated to wild South American sea lion populations. Copyright © 2015 John Wiley & Sons, Ltd.

  7. Capillary absorption spectrometer and process for isotopic analysis of small samples

    Energy Technology Data Exchange (ETDEWEB)

    Alexander, M. Lizabeth; Kelly, James F.; Sams, Robert L.; Moran, James J.; Newburn, Matthew K.; Blake, Thomas A.

    2018-04-24

    A capillary absorption spectrometer and process are described that provide highly sensitive and accurate stable absorption measurements of analytes in a sample gas that may include isotopologues of carbon and oxygen obtained from gas and biological samples. It further provides isotopic images of microbial communities that allow tracking of nutrients at the single cell level. It further targets naturally occurring variations in carbon and oxygen isotopes that avoids need for expensive isotopically labeled mixtures which allows study of samples taken from the field without modification. The process also permits sampling in vivo permitting real-time ambient studies of microbial communities.

  8. Capillary absorption spectrometer and process for isotopic analysis of small samples

    Energy Technology Data Exchange (ETDEWEB)

    Alexander, M. Lizabeth; Kelly, James F.; Sams, Robert L.; Moran, James J.; Newburn, Matthew K.; Blake, Thomas A.

    2016-03-29

    A capillary absorption spectrometer and process are described that provide highly sensitive and accurate stable absorption measurements of analytes in a sample gas that may include isotopologues of carbon and oxygen obtained from gas and biological samples. It further provides isotopic images of microbial communities that allow tracking of nutrients at the single cell level. It further targets naturally occurring variations in carbon and oxygen isotopes that avoids need for expensive isotopically labeled mixtures which allows study of samples taken from the field without modification. The method also permits sampling in vivo permitting real-time ambient studies of microbial communities.

  9. Experimental investigation of concentration and stable isotopes signals during organic contaminants back diffusion

    DEFF Research Database (Denmark)

    Jin, Biao; Nika, Chrysanthi-Elisabeth; Rolle, Massimo

    2017-01-01

    -dichloroethene (cis-DCE) as model contaminant and we investigated its back diffusion from an impermeable source into a permeable saturated layer, in which advection-dominated flow conditions were established. We used concentration and stable chlorine isotope measurements to investigate the plumes originated by cis...... and stable isotope gradients in the flow-through setup. In particular, steep concentration and stable isotope gradients were observed at the outlet. Lateral isotope gradients corresponding to chlorine isotope fractionation up to 20‰ were induced by cis-DCE back diffusion and subsequent advection......-dominated transport in all flow-through experiments. A numerical modeling approach, tracking individually all chlorine isotopologues, based on the accurate parameterization of local dispersion, as well as on the values of aqueous diffusion coefficients and diffusion-induced isotope fractionation from a previous study...

  10. Uranium isotopic determination by alpha spectroscopy

    International Nuclear Information System (INIS)

    Acena, M.; Garcoa-Torano, E.

    1979-01-01

    A method for alpha-spectrometry determinations of uranium isotopes, using surface barrier detectors, is described. This method is based in the shape similarity of the most intense line groups for the nuclides 234 U, 235 U, 236 U and 238 U. The method yields analytical results sufficiently accurate in samples with 235 U contents lower than 25% in atoms. (author)

  11. Determination of the geographic origin of rice by chemometrics with strontium and lead isotope ratios and multielement concentrations.

    Science.gov (United States)

    Ariyama, Kaoru; Shinozaki, Miyuki; Kawasaki, Akira

    2012-02-22

    The objective of this study was to develop a technique for determining the country of origin of rice in the Japanese market. The rice samples included a total of 350 products grown in Japan (n = 200), the United States (n = 50), China (n = 50), and Thailand (n = 50). In this study, (87)Sr/(86)Sr and Pb isotope ((204)Pb, (206)Pb, (207)Pb, and (208)Pb) ratios and multielement concentrations (Al, Fe, Co, Ni, Cu, Rb, Sr, and Ba) were determined by high-resolution inductively coupled plasma mass spectrometry. By combining three chemometric techniques based on different principles and determination criteria, the countries of origin of rice were determined. The predictions made by 10-fold cross-validation were around 97% accurate. The presented method demonstrated the effectiveness of determining the geographic origin of an agricultural product by combining several chemometric techniques using heavy element isotope ratios and multielement concentrations.

  12. Accurate and precise measurement of oxygen isotopic fractions and diffusion profiles by selective attenuation of secondary ions (SASI).

    Science.gov (United States)

    Téllez, Helena; Druce, John; Hong, Jong-Eun; Ishihara, Tatsumi; Kilner, John A

    2015-03-03

    The accuracy and precision of isotopic analysis in Time-of-Flight secondary ion mass spectrometry (ToF-SIMS) relies on the appropriate reduction of the dead-time and detector saturation effects, especially when analyzing species with high ion yields or present in high concentrations. Conventional approaches to avoid these problems are based on Poisson dead-time correction and/or an overall decrease of the total secondary ion intensity by reducing the target current. This ultimately leads to poor detection limits for the minor isotopes and high uncertainties of the measured isotopic ratios. An alternative strategy consists of the attenuation of those specific secondary ions that saturate the detector, providing an effective extension of the linear dynamic range. In this work, the selective attenuation of secondary ion signals (SASI) approach is applied to the study of oxygen transport properties in electroceramic materials by isotopic labeling with stable (18)O tracer and ToF-SIMS depth profiling. The better analytical performance in terms of accuracy and precision allowed a more reliable determination of the oxygen surface exchange and diffusion coefficients while maintaining good mass resolution and limits of detection for other minor secondary ion species. This improvement is especially relevant to understand the ionic transport mechanisms and properties of solid materials, such as the parallel diffusion pathways (e.g., oxygen diffusion through bulk, grain boundary, or dislocations) in electroceramic materials with relevant applications in energy storage and conversion devices.

  13. Direct quantification of creatinine in human urine by using isotope dilution extractive electrospray ionization tandem mass spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Li Xue [Institute of Environmental Pollution and Health, School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China); Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation, Applied Chemistry Department, East China Institute of Technology, Nanchang 330013 (China); Fang Xiaowei [Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation, Applied Chemistry Department, East China Institute of Technology, Nanchang 330013 (China); Yu Zhiqiang; Sheng Guoying [Guangdong Key Laboratory of Environmental Protection and Resource Utilization, State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640 (China); Wu Minghong [Shanghai Applied Radiation Institute, School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China); Fu Jiamo [Institute of Environmental Pollution and Health, School of Environmental and Chemical Engineering, Shanghai University, Shanghai 200444 (China); Guangdong Key Laboratory of Environmental Protection and Resource Utilization, State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, Guangzhou 510640 (China); Chen Huanwen, E-mail: chw8868@gmail.com [Jiangxi Key Laboratory for Mass Spectrometry and Instrumentation, Applied Chemistry Department, East China Institute of Technology, Nanchang 330013 (China)

    2012-10-20

    Highlights: Black-Right-Pointing-Pointer High throughput analysis of urinary creatinine is achieved by using ID-EESI-MS/MS. Black-Right-Pointing-Pointer Urine sample is directly analyzed and no sample pre-treatment is required. Black-Right-Pointing-Pointer Accurate quantification is accomplished with isotope dilution technique. - Abstract: Urinary creatinine (CRE) is an important biomarker of renal function. Fast and accurate quantification of CRE in human urine is required by clinical research. By using isotope dilution extractive electrospray ionization tandem mass spectrometry (EESI-MS/MS) a high throughput method for direct and accurate quantification of urinary CRE was developed in this study. Under optimized conditions, the method detection limit was lower than 50 {mu}g L{sup -1}. Over the concentration range investigated (0.05-10 mg L{sup -1}), the calibration curve was obtained with satisfactory linearity (R{sup 2} = 0.9861), and the relative standard deviation (RSD) values for CRE and isotope-labeled CRE (CRE-d3) were 7.1-11.8% (n = 6) and 4.1-11.3% (n = 6), respectively. The isotope dilution EESI-MS/MS method was validated by analyzing six human urine samples, and the results were comparable with the conventional spectrophotometric method (based on the Jaffe reaction). Recoveries for individual urine samples were 85-111% and less than 0.3 min was taken for each measurement, indicating that the present isotope dilution EESI-MS/MS method is a promising strategy for the fast and accurate quantification of urinary CRE in clinical laboratories.

  14. Nuclear charge radius measurements of radioactive beryllium isotopes

    CERN Multimedia

    2002-01-01

    We propose to measure the nuclear charge radii of the beryllium isotopes $^{7,9,10}$Be and the one-neutron halo isotope $^{11}$Be using laser spectroscopy of trapped ions. Ions produced at ISOLDE and ionized with the laser ion source will be cooled and bunched in the radio-frequency buncher of the ISOLTRAP experiment and then transferred into a specially designed Paul trap. Here, they will be cooled to temperatures in the mK range employing sympathetic and direct laser cooling. Precision laser spectroscopy of the isotope shift on the cooled ensemble in combination with accurate atomic structure calculations will provide nuclear charge radii with a precision of better than 3%. This will be the first model-independent determination of a one-neutron halo nuclear charge radius.

  15. A Hydrogen and He Isotope Nanoprobe

    Energy Technology Data Exchange (ETDEWEB)

    Doyle, Barney L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Van Deusen, Stuart B. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    Materials that incorporate hydrogen and helium isotopes are of great interest at Sandia and throughout the NNSA and DOE. The Ion Beam Lab at SNL-NM has invented techniques using micron to mm-size MeV ion beams to recoil these light isotopes (Elastic Recoil Detection or ERD) that can very accurately make such measurements. However, there are many measurements that would benefit NW and DOE that require much better resolution, such as the distribution of H isotopes (and 3He) in individual grains of materials relevant to TPBARs, H and He-embrittlement of weapon components important to Tritium Sustainment Programs, issues with GTSs, batteries… Higher resolution would also benefit the field of materials science in general. To address these and many other issues, nm-scale lateral resolution is required. This LDRD demonstrated that neutral H atoms could be recoiled through a thin film by 70 keV electrons and detected with a Channeltron electron multiplier (CEM). The electrons were steered away from the CEM by strong permanent magnets. This proved the feasibility that the high energy electrons from a transmissionelectron- microscope-TEM can potentially be used to recoil and subsequently detect (e-ERD), quantify and map the concentration of H and He isotopes with nm resolution. This discovery could lead to a TEM-based H/He-isotope nanoprobe with 1000x higher resolution than currently available.

  16. Oxygen isotope thermometry of quartz-Al2SiO5veins in high-grade metamorphic rocks on Naxos island (Greece)

    Science.gov (United States)

    Putlitz, Benita; Valley, John; Matthews, Alan; Katzir, Yaron

    2002-04-01

    Diffusion models predict that peak metamorphic temperatures are best recorded by the oxygen isotope fractionation between minerals in a bi-mineralic rock in which a refractory accessory mineral with slow oxygen diffusion rate is modally minor to a mineral with a faster diffusion rate. This premise is demonstrated for high-grade metamorphism on the island of Naxos, Greece, where quartz-kyanite oxygen isotope thermometry from veins in high-grade metamorphic pelites gives temperatures of 635-690 °C. These temperatures are in excellent agreement with independent thermometry for the regional M2 peak metamorphic conditions and show that the vein minerals isotopically equilibrated at the peak of metamorphism. Quartz-sillimanite fractionations in the same veins give similar temperatures (680+/-35 °C) and suggest that the veins grew near to the kyanite-sillimanite boundary, corresponding to pressures of 6.5 to 7.5 kbar for temperatures of 635-685 °C. By contrast, quartz-kyanite and quartz-biotite pairs in the host rocks yield lower temperature estimates than the veins (590-600 and 350-550 °C, respectively). These lower apparent temperatures are also predicted from calculations of diffusional resetting in the polyphase host-rock system. The data demonstrate that bimineralic vein assemblages can be used as accurate thermometers in high-temperature rocks whereas retrograde exchange remains a major problem in many polymineralic rocks.

  17. Evolution of triaxial shapes at large isospin: Rh isotopes

    Directory of Open Access Journals (Sweden)

    A. Navin

    2017-04-01

    Full Text Available The rotational response as a function of neutron–proton asymmetry for the very neutron-rich isotopes of Rh (116–119Rh has been obtained from the measurement of prompt γ rays from isotopically identified fragments, produced in fission reactions at energies around the Coulomb barrier. The measured energy “signature” splitting of the yrast bands, when compared with the Triaxial Projected Shell Model (TPSM calculations, shows the need for large, nearly constant, triaxial deformations. The present results are compared with global predictions for the existence of non axial shapes in the periodic table in the case of very neutron-rich nuclei Rh isotopes. The predicted trend of a second local maximum for a triaxial shape around N∼74 is not found.

  18. Isotope dilution ICP-MS with laser-assisted sample introduction for direct determination of sulfur in petroleum products.

    Science.gov (United States)

    Boulyga, Sergei F; Heilmann, Jens; Heumann, Klaus G

    2005-08-01

    Inductively coupled plasma isotope dilution mass spectrometry (ICP-IDMS) with direct laser-assisted introduction of isotope-diluted samples into the plasma, using a laser ablation system with high ablation rates, was developed for accurate sulfur determinations in different petroleum products such as 'sulfur-free' premium gasoline, diesel fuel, and heating oil. Two certified gas oil reference materials were analyzed for method validation. Two different 34S-enriched spike compounds, namely, elementary sulfur dissolved in xylene and dibenzothiophene in hexane, were synthesized and tested for their usefulness in this isotope dilution technique. The isotope-diluted sample was adsorbed on a filter-paper-like material, which was fixed in a special holder for irradiation by the laser beam. Under these conditions no time-dependent spike/analyte fractionation was only observed for the dibenzothiophene spike during the laser ablation process, which means that the measured 34S/32S isotope ratio of the isotope-diluted sample remained constant-a necessary precondition for accurate results with the isotope dilution technique. A comparison of LA-ICP-IDMS results with the certified values of the gas oil reference materials and with results obtained from ICP-IDMS analyses with wet sample digestion demonstrated the accuracy of the new LA-ICP-IDMS method in the concentration range of 9.2 microg g(-1) ('sulfur-free' premium gasoline) to 10.4 mg g(-1) (gas oil reference material BCR 107). The detection limit for sulfur by LA-ICP-IDMS is 0.04 microg g(-1) and the analysis time is only about 10 min, which therefore also qualifies this method for accurate determinations of low sulfur contents in petroleum products on a routine level.

  19. Apparatus for use in predicting hydrocarbon potential of an earth formation underlying a body of water

    International Nuclear Information System (INIS)

    Demaison, G.J.; Kaplan, I.R.

    1984-01-01

    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)

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

    Science.gov (United States)

    Heilmann, Jens; Boulyga, Sergei F; Heumann, Klaus G

    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 34S-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 32S/34S 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 mircog g(-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 microg g(-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.

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

    Energy Technology Data Exchange (ETDEWEB)

    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.)

  2. ISODEP, A Fuel Depletion Analysis Code for Predicting Isotopic ...

    African Journals Online (AJOL)

    The trend of results was found to be consistent with those obtained by analytical and other numerical methods. Discovery and Innovation Vol. 13 no. 3/4 December (2001) pp. 184-195. KEY WORDS: depletion analysis, code, research reactor, simultaneous equations, decay of nuclides, radionuclitides, isotope. Résumé

  3. Plutonium determination by isotope dilution

    International Nuclear Information System (INIS)

    Lucas, M.

    1980-01-01

    The principle is to add to a known amount of the analysed solution a known amount of a spike solution consisting of plutonium 242. The isotopic composition of the resulting mixture is then determined by surface ionization mass spectrometry, and the plutonium concentration in the solution is deduced, from this measurement. For irradiated fuels neutronic studies or for fissile materials balance measurements, requiring the knowledge of the ratio U/Pu or of concentration both uranium and plutonium, it is better to use the double spike isotope dilution method, with a spike solution of known 233 U- 242 Pu ratio. Using this method, the ratio of uranium to plutonium concentration in the irradiated fuel solution can be determined without any accurate measurement of the mixed amounts of sample and spike solutions. For fissile material balance measurements, the uranium concentration is determined by using single isotope dilution, and the plutonium concentration is deduced from the ratio Pu/U and U concentration. The main advantages of isotope dilution are its selectivity, accuracy and very high sensitivity. The recent improvements made to surface ionization mass spectrometers have considerably increased the precision of the measurements; a relative precision of about 0.2% to 0.3% is obtained currently, but it could be reduced to 0.1%, in the future, with a careful control of the experimental procedures. The detection limite is around 0.1 ppb [fr

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

    KAUST Repository

    Harb, Moussab

    2015-01-01

    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.

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

    KAUST Repository

    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.

  6. Improvements in Precise and Accurate Isotope Ratio Determination via LA-MC-ICP-MS by Application of an Alternative Data Reduction Protocol

    Science.gov (United States)

    Fietzke, J.; Liebetrau, V.; Guenther, D.; Frische, M.; Zumholz, K.; Hansteen, T. H.; Eisenhauer, A.

    2008-12-01

    An alternative approach for the evaluation of isotope ratio data using LA-MC-ICP-MS will be presented. In contrast to previously applied methods it is based on the simultaneous responses of all analyte isotopes of interest and the relevant interferences without performing a conventional background correction. Significant improvements in precision and accuracy can be achieved when applying this new method and will be discussed based on the results of two first methodical applications: a) radiogenic and stable Sr isotopes in carbonates b) stable chlorine isotopes of pyrohydrolytic extracts. In carbonates an external reproducibility of the 87Sr/86Sr ratios of about 19 ppm (RSD) was achieved, an improvement of about a factor of 5. For recent and sub-recent marine carbonates a mean radiogenic strontium isotope ratio 87Sr/86Sr of 0.709170±0.000007 (2SE) was determined, which agrees well with the value of 0.7091741±0.0000024 (2SE) reported for modern sea water [1,2]. Stable chlorine isotope ratios were determined ablating pyrohydrolytic extracts with a reproducibility of about 0.05‰ (RSD). For basaltic reference material JB1a and JB2 chlorine isotope ratios were determined relative to SMOC (standard mean ocean chlorinity) δ37ClJB-1a = (-0.99±0.06) ‰ and δ37ClJB-1a = (-0.60±0.03) ‰ (SD), respectively, in accordance with published data [3]. The described strategies for data reduction are considered to be generally applicable for all isotope ratio measurements using LA-MC-ICP-MS. [1] J.M. McArthur, D. Rio, F. Massari, D. Castradori, T.R. Bailey, M. Thirlwall, S. Houghton, Palaeogeo. Palaeoclim. Palaeoeco., 2006, 242 (126), doi: 10.1016/j.palaeo.2006.06.004 [2] J. Fietzke, V. Liebetrau, D. Guenther, K. Guers, K. Hametner, K. Zumholz, T.H. Hansteen and A. Eisenhauer, J. Anal. At. Spectrom., 2008, 23, 955-961, doi:10.1039/B717706B [3] J. Fietzke, M. Frische, T.H. Hansteen and A. Eisenhauer, J. Anal. At. Spectrom., 2008, 23, 769-772, doi:10.1039/B718597A

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

    Directory of Open Access Journals (Sweden)

    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.

  8. Measurement parameter selection for quantitative isotope dilution gas chromatography/mass spectrometry

    International Nuclear Information System (INIS)

    Colby, B.N.; Rosecrance, A.E.; Colby, M.E.

    1981-01-01

    By use of the two-isotope model of isotope dilution, selection criteria were developed for identifying optimum m/z's for quantitation of compounds by gas chromatography/mass spectrometry. In addition, it was possible to predict the optimum ratio of naturally abundant to labeled compound and to identify appropriate data reduction methods. The validity of these predictions was confirmed by using experimental GC/MS data for several organic compounds

  9. Stable isotope deltas: Tiny, yet robust signatures in nature

    Science.gov (United States)

    Brand, Willi A.; Coplen, Tyler B.

    2012-01-01

    Although most of them are relatively small, stable isotope deltas of naturally occurring substances are robust and enable workers in anthropology, atmospheric sciences, biology, chemistry, environmental sciences, food and drug authentication, forensic science, geochemistry, geology, oceanography, and paleoclimatology to study a variety of topics. Two fundamental processes explain the stable isotope deltas measured in most terrestrial systems: isotopic fractionation and isotope mixing. Isotopic fractionation is the result of equilibrium or kinetic physicochemical processes that fractionate isotopes because of small differences in physical or chemical properties of molecular species having different isotopes. It is shown that the mixing of radioactive and stable isotope end members can be modelled to provide information on many natural processes, including 14C abundances in the modern atmosphere and the stable hydrogen and oxygen isotopic compositions of the oceans during glacial and interglacial times. The calculation of mixing fractions using isotope balance equations with isotope deltas can be substantially in error when substances with high concentrations of heavy isotopes (e.g. 13C, 2H, and 18O ) are mixed. In such cases, calculations using mole fractions are preferred as they produce accurate mixing fractions. Isotope deltas are dimensionless quantities. In the International System of Units (SI), these quantities have the unit 1 and the usual list of prefixes is not applicable. To overcome traditional limitations with expressing orders of magnitude differences in isotope deltas, we propose the term urey (symbol Ur), after Harold C. Urey, for the unit 1. In such a manner, an isotope delta value expressed traditionally as−25 per mil can be written as−25 mUr (or−2.5 cUr or−0.25 dUr; the use of any SI prefix is possible). Likewise, very small isotopic differences often expressed in per meg ‘units’ are easily included (e.g. either+0.015 ‰ or+15 per meg

  10. Reliable and accurate point-based prediction of cumulative infiltration using soil readily available characteristics: A comparison between GMDH, ANN, and MLR

    Science.gov (United States)

    Rahmati, Mehdi

    2017-08-01

    Developing accurate and reliable pedo-transfer functions (PTFs) to predict soil non-readily available characteristics is one of the most concerned topic in soil science and selecting more appropriate predictors is a crucial factor in PTFs' development. Group method of data handling (GMDH), which finds an approximate relationship between a set of input and output variables, not only provide an explicit procedure to select the most essential PTF input variables, but also results in more accurate and reliable estimates than other mostly applied methodologies. Therefore, the current research was aimed to apply GMDH in comparison with multivariate linear regression (MLR) and artificial neural network (ANN) to develop several PTFs to predict soil cumulative infiltration point-basely at specific time intervals (0.5-45 min) using soil readily available characteristics (RACs). In this regard, soil infiltration curves as well as several soil RACs including soil primary particles (clay (CC), silt (Si), and sand (Sa)), saturated hydraulic conductivity (Ks), bulk (Db) and particle (Dp) densities, organic carbon (OC), wet-aggregate stability (WAS), electrical conductivity (EC), and soil antecedent (θi) and field saturated (θfs) water contents were measured at 134 different points in Lighvan watershed, northwest of Iran. Then, applying GMDH, MLR, and ANN methodologies, several PTFs have been developed to predict cumulative infiltrations using two sets of selected soil RACs including and excluding Ks. According to the test data, results showed that developed PTFs by GMDH and MLR procedures using all soil RACs including Ks resulted in more accurate (with E values of 0.673-0.963) and reliable (with CV values lower than 11 percent) predictions of cumulative infiltrations at different specific time steps. In contrast, ANN procedure had lower accuracy (with E values of 0.356-0.890) and reliability (with CV values up to 50 percent) compared to GMDH and MLR. The results also revealed

  11. Perceived Physician-informed Weight Status Predicts Accurate Weight Self-Perception and Weight Self-Regulation in Low-income, African American Women.

    Science.gov (United States)

    Harris, Charlie L; Strayhorn, Gregory; Moore, Sandra; Goldman, Brian; Martin, Michelle Y

    2016-01-01

    Obese African American women under-appraise their body mass index (BMI) classification and report fewer weight loss attempts than women who accurately appraise their weight status. This cross-sectional study examined whether physician-informed weight status could predict weight self-perception and weight self-regulation strategies in obese women. A convenience sample of 118 low-income women completed a survey assessing demographic characteristics, comorbidities, weight self-perception, and weight self-regulation strategies. BMI was calculated during nurse triage. Binary logistic regression models were performed to test hypotheses. The odds of obese accurate appraisers having been informed about their weight status were six times greater than those of under-appraisers. The odds of those using an "approach" self-regulation strategy having been physician-informed were four times greater compared with those using an "avoidance" strategy. Physicians are uniquely positioned to influence accurate weight self-perception and adaptive weight self-regulation strategies in underserved women, reducing their risk for obesity-related morbidity.

  12. Evaluation strategies for isotope ratio measurements of single particles by LA-MC-ICPMS.

    Science.gov (United States)

    Kappel, S; Boulyga, S F; Dorta, L; Günther, D; Hattendorf, B; Koffler, D; Laaha, G; Leisch, F; Prohaska, T

    2013-03-01

    Data evaluation is a crucial step when it comes to the determination of accurate and precise isotope ratios computed from transient signals measured by multi-collector-inductively coupled plasma mass spectrometry (MC-ICPMS) coupled to, for example, laser ablation (LA). In the present study, the applicability of different data evaluation strategies (i.e. 'point-by-point', 'integration' and 'linear regression slope' method) for the computation of (235)U/(238)U isotope ratios measured in single particles by LA-MC-ICPMS was investigated. The analyzed uranium oxide particles (i.e. 9073-01-B, CRM U010 and NUSIMEP-7 test samples), having sizes down to the sub-micrometre range, are certified with respect to their (235)U/(238)U isotopic signature, which enabled evaluation of the applied strategies with respect to precision and accuracy. The different strategies were also compared with respect to their expanded uncertainties. Even though the 'point-by-point' method proved to be superior, the other methods are advantageous, as they take weighted signal intensities into account. For the first time, the use of a 'finite mixture model' is presented for the determination of an unknown number of different U isotopic compositions of single particles present on the same planchet. The model uses an algorithm that determines the number of isotopic signatures by attributing individual data points to computed clusters. The (235)U/(238)U isotope ratios are then determined by means of the slopes of linear regressions estimated for each cluster. The model was successfully applied for the accurate determination of different (235)U/(238)U isotope ratios of particles deposited on the NUSIMEP-7 test samples.

  13. Quantitating subcellular metabolism with multi-isotope imaging mass spectrometry

    OpenAIRE

    Steinhauser, Matthew L.; Bailey, Andrew; Senyo, Samuel E.; Guillermier, Christelle; Perlstein, Todd S.; Gould, Alex P.; Lee, Richard T.; Lechene, Claude P.

    2012-01-01

    Mass spectrometry with stable isotope labels has been seminal in discovering the dynamic state of living matter 1,2 but is limited to bulk tissues or cells. We developed multi-isotope imaging mass spectrometry (MIMS) that allowed us to view and measure stable isotope incorporation with sub-micron resolution 3,4 . Here we apply MIMS to diverse organisms, including Drosophila, mice, and humans. We test the “immortal strand hypothesis,” which predicts that during asymmetric stem cell division ch...

  14. Predicted osteotomy planes are accurate when using patient-specific instrumentation for total knee arthroplasty in cadavers: a descriptive analysis.

    Science.gov (United States)

    Kievit, A J; Dobbe, J G G; Streekstra, G J; Blankevoort, L; Schafroth, M U

    2018-06-01

    Malalignment of implants is a major source of failure during total knee arthroplasty. To achieve more accurate 3D planning and execution of the osteotomy cuts during surgery, the Signature (Biomet, Warsaw) patient-specific instrumentation (PSI) was used to produce pin guides for the positioning of the osteotomy blocks by means of computer-aided manufacture based on CT scan images. The research question of this study is: what is the transfer accuracy of osteotomy planes predicted by the Signature PSI system for preoperative 3D planning and intraoperative block-guided pin placement to perform total knee arthroplasty procedures? The transfer accuracy achieved by using the Signature PSI system was evaluated by comparing the osteotomy planes predicted preoperatively with the osteotomy planes seen intraoperatively in human cadaveric legs. Outcomes were measured in terms of translational and rotational errors (varus, valgus, flexion, extension and axial rotation) for both tibia and femur osteotomies. Average translational errors between the osteotomy planes predicted using the Signature system and the actual osteotomy planes achieved was 0.8 mm (± 0.5 mm) for the tibia and 0.7 mm (± 4.0 mm) for the femur. Average rotational errors in relation to predicted and achieved osteotomy planes were 0.1° (± 1.2°) of varus and 0.4° (± 1.7°) of anterior slope (extension) for the tibia, and 2.8° (± 2.0°) of varus and 0.9° (± 2.7°) of flexion and 1.4° (± 2.2°) of external rotation for the femur. The similarity between osteotomy planes predicted using the Signature system and osteotomy planes actually achieved was excellent for the tibia although some discrepancies were seen for the femur. The use of 3D system techniques in TKA surgery can provide accurate intraoperative guidance, especially for patients with deformed bone, tailored to individual patients and ensure better placement of the implant.

  15. Isotope dilution ICP-MS with laser-assisted sample introduction for direct determination of sulfur in petroleum products

    Energy Technology Data Exchange (ETDEWEB)

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

    2005-08-01

    Inductively coupled plasma isotope dilution mass spectrometry (ICP-IDMS) with direct laser-assisted introduction of isotope-diluted samples into the plasma, using a laser ablation system with high ablation rates, was developed for accurate sulfur determinations in different petroleum products such as 'sulfur-free' premium gasoline, diesel fuel, and heating oil. Two certified gas oil reference materials were analyzed for method validation. Two different {sup 34}S-enriched spike compounds, namely, elementary sulfur dissolved in xylene and dibenzothiophene in hexane, were synthesized and tested for their usefulness in this isotope dilution technique. The isotope-diluted sample was adsorbed on a filter-paper-like material, which was fixed in a special holder for irradiation by the laser beam. Under these conditions no time-dependent spike/analyte fractionation was only observed for the dibenzothiophene spike during the laser ablation process, which means that the measured {sup 34}S/{sup 32}S isotope ratio of the isotope-diluted sample remained constant - a necessary precondition for accurate results with the isotope dilution technique. A comparison of LA-ICP-IDMS results with the certified values of the gas oil reference materials and with results obtained from ICP-IDMS analyses with wet sample digestion demonstrated the accuracy of the new LA-ICP-IDMS method in the concentration range of 9.2 {mu}g g{sup -1} ('sulfur-free' premium gasoline) to 10.4 mg g{sup -1} (gas oil reference material BCR 107). The detection limit for sulfur by LA-ICP-IDMS is 0.04 {mu}g g{sup -1} and the analysis time is only about 10 min, which therefore also qualifies this method for accurate determinations of low sulfur contents in petroleum products on a routine level. (orig.)

  16. Isotope determination of sulfur by mass spectrometry in soil samples

    Directory of Open Access Journals (Sweden)

    Alexssandra Luiza Rodrigues Molina Rossete

    2012-12-01

    Full Text Available Sulphur plays an essential role in plants and is one of the main nutrients in several metabolic processes. It has four stable isotopes (32S, 33S, 34S, and 36S with a natural abundance of 95.00, 0.76, 4.22, and 0.014 in atom %, respectively. A method for isotopic determination of S by isotope-ratio mass spectrometry (IRMS in soil samples is proposed. The procedure involves the oxidation of organic S to sulphate (S-SO4(2-, which was determined by dry combustion with alkaline oxidizing agents. The total S-SO4(2- concentration was determined by turbidimetry and the results showed that the conversion process was adequate. To produce gaseous SO2 gas, BaSO4 was thermally decomposed in a vacuum system at 900 ºC in the presence of NaPO3. The isotope determination of S (atom % 34S atoms was carried out by isotope ratio mass spectrometry (IRMS. In this work, the labeled material (K2(34SO4 was used to validate the method of isotopic determination of S; the results were precise and accurate, showing the viability of the proposed method.

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

    DEFF Research Database (Denmark)

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

    2006-01-01

    .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 dementia......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...... is attractive for research and clinical practice, particularly if predictive power can be enhanced by combining the short MMSE with neuropsychological tests or informant reports....

  18. Early report: Comparison of breath-hold MR excretory urography, Doppler ultrasound and isotope renography in evaluation of symptomatic hydronephrosis in pregnancy

    International Nuclear Information System (INIS)

    Spencer, J.A.; Tomlinson, A.J.; Weston, M.J.; Lloyd, S.N.

    2000-01-01

    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)

  19. Deformation, Failure, and Fatigue Life of SiC/Ti-15-3 Laminates Accurately Predicted by MAC/GMC

    Science.gov (United States)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2002-01-01

    NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) (ref.1) has been extended to enable fully coupled macro-micro deformation, failure, and fatigue life predictions for advanced metal matrix, ceramic matrix, and polymer matrix composites. Because of the multiaxial nature of the code's underlying micromechanics model, GMC--which allows the incorporation of complex local inelastic constitutive models--MAC/GMC finds its most important application in metal matrix composites, like the SiC/Ti-15-3 composite examined here. Furthermore, since GMC predicts the microscale fields within each constituent of the composite material, submodels for local effects such as fiber breakage, interfacial debonding, and matrix fatigue damage can and have been built into MAC/GMC. The present application of MAC/GMC highlights the combination of these features, which has enabled the accurate modeling of the deformation, failure, and life of titanium matrix composites.

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

    Science.gov (United States)

    Speelman, Eveline N.; Sewall, Jacob O.; Noone, David; Huber, Matthew; von der Heydt, Anna; 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.

  1. An innovative method for extracting isotopic information from low-resolution gamma spectra

    International Nuclear Information System (INIS)

    Miko, D.; Estep, R.J.; Rawool-Sullivan, M.W.

    1998-01-01

    A method is described for the extraction of isotopic information from attenuated gamma ray spectra using the gross-count material basis set (GC-MBS) model. This method solves for the isotopic composition of an unknown mixture of isotopes attenuated through an absorber of unknown material. For binary isotopic combinations the problem is nonlinear in only one variable and is easily solved using standard line optimization techniques. Results are presented for NaI spectrum analyses of various binary combinations of enriched uranium, depleted uranium, low burnup Pu, 137 Cs, and 133 Ba attenuated through a suite of absorbers ranging in Z from polyethylene through lead. The GC-MBS method results are compared to those computed using ordinary response function fitting and with a simple net peak area method. The GC-MBS method was found to be significantly more accurate than the other methods over the range of absorbers and isotopic blends studied

  2. Limited Sampling Strategy for Accurate Prediction of Pharmacokinetics of Saroglitazar: A 3-point Linear Regression Model Development and Successful Prediction of Human Exposure.

    Science.gov (United States)

    Joshi, Shuchi N; Srinivas, Nuggehally R; Parmar, Deven V

    2018-03-01

    Our aim was to develop and validate the extrapolative performance of a regression model using a limited sampling strategy for accurate estimation of the area under the plasma concentration versus time curve for saroglitazar. Healthy subject pharmacokinetic data from a well-powered food-effect study (fasted vs fed treatments; n = 50) was used in this work. The first 25 subjects' serial plasma concentration data up to 72 hours and corresponding AUC 0-t (ie, 72 hours) from the fasting group comprised a training dataset to develop the limited sampling model. The internal datasets for prediction included the remaining 25 subjects from the fasting group and all 50 subjects from the fed condition of the same study. The external datasets included pharmacokinetic data for saroglitazar from previous single-dose clinical studies. Limited sampling models were composed of 1-, 2-, and 3-concentration-time points' correlation with AUC 0-t of saroglitazar. Only models with regression coefficients (R 2 ) >0.90 were screened for further evaluation. The best R 2 model was validated for its utility based on mean prediction error, mean absolute prediction error, and root mean square error. Both correlations between predicted and observed AUC 0-t of saroglitazar and verification of precision and bias using Bland-Altman plot were carried out. None of the evaluated 1- and 2-concentration-time points models achieved R 2 > 0.90. Among the various 3-concentration-time points models, only 4 equations passed the predefined criterion of R 2 > 0.90. Limited sampling models with time points 0.5, 2, and 8 hours (R 2 = 0.9323) and 0.75, 2, and 8 hours (R 2 = 0.9375) were validated. Mean prediction error, mean absolute prediction error, and root mean square error were prediction of saroglitazar. The same models, when applied to the AUC 0-t prediction of saroglitazar sulfoxide, showed mean prediction error, mean absolute prediction error, and root mean square error model predicts the exposure of

  3. Some measurements of H/D polarizability isotope effects using differential refractometry

    Energy Technology Data Exchange (ETDEWEB)

    Foster Smith, M; Van Hook, W A [Tennessee Univ., Knoxville (USA). Dept. of Chemistry

    1989-05-01

    Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.).

  4. Some measurements of H/D polarizability isotope effects using differential refractometry

    International Nuclear Information System (INIS)

    Foster Smith, M.; Van Hook, W.A.

    1989-01-01

    Refractive index differences between the H and D isomers of some common molecules in the liquid phase were measured between 404.7 and 690.0 nm. The data are combined with information on molar volume isotope effects to yield values for H/D isotope effects on the static polarizability, the vibrational contribution to the static and frequency dependent parts of the polarizability, and the H/D isotope effect on the second moment of the electronic charge distribution. The present results suffice to demonstrate the practicability of this technique to measure the components of the polarizability listed above. However for accurate resolution of the vibrational and second moment contributions, refractive index data of still greater precision will be required. (orig.)

  5. Measurement of organic carbon stable isotope composition of different soil types by EA-IRMS system

    International Nuclear Information System (INIS)

    Qi Biao; Ding Lingling; Cui Jiehua; Wang Yanhong

    2009-01-01

    Element analyzer-isotope ratio mass spectrometers (EA-IRMS) is a rapid and precise method for measuring stable carbon isotope. Pure CO 2 reference gas was calibrated via international standard-Urea, and the δ 13 C us PDB value of pure CO 2 is (-29.523 ± 0.0181)%. Stability and linearity of the EA-IRMS system, precision of δ 13 C measurement for samples were tested through experimental comparison. Moreover, determination method of organic carbon stable isotope in soil was based on the system. The EA-IRMS system had well linearity when ion intensity ranged from 1.0 to 7.0V, and it excelled the total linearity when the ion intensity was from 1.5 to 5.0V, and the accurate result of δ 13 C for sample analysis could be obtained with precision of 0.015%. If carbon content in sample is more than 5μg, the requirement for analyzing accurate result of δ 13 C could be achieved. The organic carbon stable isotope was measured in 18 different types soil samples, the average natural abundance of 13 C was 1.082%, and the organic carbon stable isotope composition was significantly different among different type soils. (authors)

  6. ISOL yield predictions from holdup-time measurements

    International Nuclear Information System (INIS)

    Spejewski, Eugene H.; Carter, H Kennon; Mervin, Brenden T.; Prettyman, Emily S.; Kronenberg, Andreas; Stracener, Daniel W

    2008-01-01

    A formalism based on a simple model is derived to predict ISOL yields for all isotopes of a given element based on a holdup-time measurement of a single isotope of that element. Model predictions, based on parameters obtained from holdup-time measurements, are compared to independently-measured experimental values

  7. Dual element ((15)N/(14)N, (13)C/(12)C) isotope analysis of glyphosate and AMPA by derivatization-gas chromatography isotope ratio mass spectrometry (GC/IRMS) combined with LC/IRMS.

    Science.gov (United States)

    Mogusu, Emmanuel O; Wolbert, J Benjamin; Kujawinski, Dorothea M; Jochmann, Maik A; Elsner, Martin

    2015-07-01

    To assess sources and degradation of the herbicide glyphosate [N-(phosphonomethyl) glycine] and its metabolite AMPA (aminomethylphosphonic acid), concentration measurements are often inconclusive and even (13)C/(12)C analysis alone may give limited information. To advance isotope ratio analysis of an additional element, we present compound-specific (15)N/(14)N analysis of glyphosate and AMPA by a two step derivatization in combination with gas chromatography/isotope ratio mass spectrometry (GC/IRMS). The N-H group was derivatized with isopropyl chloroformate (iso-PCF), and remaining acidic groups were subsequently methylated with trimethylsilyldiazomethane (TMSD). Iso-PCF treatment at pH 10 indicated decomposition of the derivative. At pH 10, and with an excess of iso-PCF by 10-24, greatest yields and accurate (15)N/(14)N ratios were obtained (deviation from elemental analyzer-IRMS: -0.2 ± 0.9% for glyphosate; -0.4 ± 0.7% for AMPA). Limits for accurate δ(15)N analysis of glyphosate and AMPA were 150 and 250 ng injected, respectively. A combination of δ(15)N and δ(13)C analysis by liquid chromatography/isotope ratio mass spectrometry (LC/IRMS) (1) enabled an improved distinction of commercial glyphosate products and (2) showed that glyphosate isotope values during degradation by MnO2 clearly fell outside the commercial product range. This highlights the potential of combined carbon and nitrogen isotopes analysis to trace sources and degradation of glyphosate.

  8. Optimization of on-line hydrogen stable isotope ratio measurements of halogen- and sulfur-bearing organic compounds using elemental analyzer–chromium/high-temperature conversion isotope ratio mass spectrometry (EA-Cr/HTC-IRMS)

    Science.gov (United States)

    Gehre, Matthias; Renpenning, Julian; Geilmann, Heike; Qi, Haiping; Coplen, Tyler B.; Kümmel, Steffen; Ivdra, Natalija; Brand, Willi A.; Schimmelmann, Arndt

    2017-01-01

    Rationale: Accurate hydrogen isotopic analysis of halogen- and sulfur-bearing organics has not been possible with traditional high-temperature conversion (HTC) because the formation of hydrogen-bearing reaction products other than molecular hydrogen (H2) is responsible for non-quantitative H2 yields and possible hydrogen isotopic fractionation. Our previously introduced, new chromium-based EA-Cr/HTC-IRMS (Elemental Analyzer–Chromium/High-Temperature Conversion Isotope Ratio Mass Spectrometry) technique focused primarily on nitrogen-bearing compounds. Several technical and analytical issues concerning halogen- and sulfur-bearing samples, however, remained unresolved and required further refinement of the reactor systems.

  9. Development and Evaluation of a Methodology for the Generation of Gridded Isotopic Datasets

    International Nuclear Information System (INIS)

    Argiriou, A.A.; Salamalikis, V; Lykoudis, S.P.

    2013-01-01

    The accurate knowledge of the spatial distribution of stable isotopes in precipitation is necessary for several applications. Since the number of rain sampling stations is small and unevenly distributed around the globe, the global distribution of stable isotopes can be calculated via the generation of gridded isotopic data sets. Several methods have been proposed for this purpose. In this work a methodology is proposed for the development of 10'x 10' gridded isotopic data from precipitation in the central and eastern Mediterranean. Statistical models are developed taking into account geographical and meteorological parameters as regressors. The residuals are interpolated onto the grid using ordinary kriging and thin plate splines. The result is added to the model grids, to obtain the final isotopic gridded data sets. Models are evaluated using an independent data set. the overall performance of the procedure is satisfactory and the obtained gridded data reproduce the isotopic parameters successfully. (author)

  10. Development and Evaluation of a Methodology for the Generation of Gridded Isotopic Datasets

    Energy Technology Data Exchange (ETDEWEB)

    Argiriou, A. A.; Salamalikis, V [University of Patras, Department of Physics, Laboratory of Atmospheric Physics, Patras (Greece); Lykoudis, S. P. [National Observatory of Athens, Institute of Environmental and Sustainable Development, Athens (Greece)

    2013-07-15

    The accurate knowledge of the spatial distribution of stable isotopes in precipitation is necessary for several applications. Since the number of rain sampling stations is small and unevenly distributed around the globe, the global distribution of stable isotopes can be calculated via the generation of gridded isotopic data sets. Several methods have been proposed for this purpose. In this work a methodology is proposed for the development of 10'x 10' gridded isotopic data from precipitation in the central and eastern Mediterranean. Statistical models are developed taking into account geographical and meteorological parameters as regressors. The residuals are interpolated onto the grid using ordinary kriging and thin plate splines. The result is added to the model grids, to obtain the final isotopic gridded data sets. Models are evaluated using an independent data set. the overall performance of the procedure is satisfactory and the obtained gridded data reproduce the isotopic parameters successfully. (author)

  11. Do Skilled Elementary Teachers Hold Scientific Conceptions and Can They Accurately Predict the Type and Source of Students' Preconceptions of Electric Circuits?

    Science.gov (United States)

    Lin, Jing-Wen

    2016-01-01

    Holding scientific conceptions and having the ability to accurately predict students' preconceptions are a prerequisite for science teachers to design appropriate constructivist-oriented learning experiences. This study explored the types and sources of students' preconceptions of electric circuits. First, 438 grade 3 (9 years old) students were…

  12. Normalization Methods and Selection Strategies for Reference Materials in Stable Isotope Analyes. Review

    Energy Technology Data Exchange (ETDEWEB)

    Skrzypek, G. [West Australian Biogeochemistry Centre, John de Laeter Centre of Mass Spectrometry, School of Plant Biology, University of Western Australia, Crawley (Australia); Sadler, R. [School of Agricultural and Resource Economics, University of Western Australia, Crawley (Australia); Paul, D. [Department of Civil Engineering (Geosciences), Indian Institute of Technology Kanpur, Kanpur (India); Forizs, I. [Institute for Geochemical Research, Hungarian Academy of Sciences, Budapest (Hungary)

    2013-07-15

    Stable isotope ratio mass spectrometers are highly precise, but not accurate instruments. Therefore, results have to be normalized to one of the isotope scales (e.g., VSMOW, VPDB) based on well calibrated reference materials. The selection of reference materials, numbers of replicates, {delta}-values of these reference materials and normalization technique have been identified as crucial in determining the uncertainty associated with the final results. The most common normalization techniques and reference materials have been tested using both Monte Carlo simulations and laboratory experiments to investigate aspects of error propagation during the normalization of isotope data. The range of observed differences justifies the need to employ the same sets of standards worldwide for each element and each stable isotope analytical technique. (author)

  13. Oxygen isotope fractionation in uranium oxides

    International Nuclear Information System (INIS)

    Zheng Yongfei

    1995-01-01

    Thermodynamic oxygen isotope factors for uranium oxides have been calculated by means of the modified increment method. The sequence of 18 O-enrichment in the uranium oxides with respect to the common rock-forming minerals is predicted as follows: spinel 3 < illite. Two sets of self-consistent fractionation factors between the uranium oxides and water and between the uranium oxides and the other minerals have been obtained for 0∼1200 degree C. The theoretical results are applicable to the isotopic geothermometry of uranium ores when pairing with other gangue minerals in hydrothermal uranium deposits

  14. Isotopic composition and origin of the precipitation in Northern Chile

    International Nuclear Information System (INIS)

    Aravena, R.; Pena, H.; Grilli, A.; Pollastri, A.; Fuenzalida, H.

    1997-01-01

    Full text: A three years isotope data on precipitation collected in northern Chile show a very distinct pattern, with depleted δ 18 and -150/00 observed at high altitude stations, compared to δ 18 0 values ranging between - 10 and -6/00 measured at the lower altitude areas. The depleted δ 0 values observed in the high altitude area, the Altiplano, are related to different processes that affect the air masses as moved from the Atlantic, crossed the Amazon Basin (continental effect), ascend the Andes (altitude effect) and precipitated (convective effect) in the Altiplano. It is postulated that a second source of moisture, associated to air masses from the Pacific, explained the enriched isotopic values observed in the lower altitude areas. Similar isotopic pattern, documented in springs and groundwater, indicates that the rain data presented in this paper is an accurate representation of the long term behavior of the isotopic composition of the rain in northern Chile

  15. Direct uranium isotope ratio analysis of single micrometer-sized glass particles

    OpenAIRE

    Kappel, Stefanie; Boulyga, Sergei F.; Prohaska, Thomas

    2012-01-01

    We present the application of nanosecond laser ablation (LA) coupled to a ‘Nu Plasma HR’ multi collector inductively coupled plasma mass spectrometer (MC-ICP-MS) for the direct analysis of U isotope ratios in single, 10–20 μm-sized, U-doped glass particles. Method development included studies with respect to (1) external correction of the measured U isotope ratios in glass particles, (2) the applied laser ablation carrier gas (i.e. Ar versus He) and (3) the accurate determination of lower abu...

  16. Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties

    Science.gov (United States)

    Xie, Tian; Grossman, Jeffrey C.

    2018-04-01

    The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either constrains the model to certain crystal types or makes it difficult to provide chemical insights. Here, we develop a crystal graph convolutional neural networks framework to directly learn material properties from the connection of atoms in the crystal, providing a universal and interpretable representation of crystalline materials. Our method provides a highly accurate prediction of density functional theory calculated properties for eight different properties of crystals with various structure types and compositions after being trained with 1 04 data points. Further, our framework is interpretable because one can extract the contributions from local chemical environments to global properties. Using an example of perovskites, we show how this information can be utilized to discover empirical rules for materials design.

  17. Stable and strontium isotopic records of molluscan shells, lower jurassic, Cuenca Neuquina, southwestern Mendoza, Argentina

    International Nuclear Information System (INIS)

    Cagnoni, M.C.; Valencio, S.A.; Ramos, A.M; Riccardi, A.C; Panarello, H.O

    2001-01-01

    The strontium, carbon and oxygen isotopic signal of the past oceans is accurately recorded by authigenic marine minerals such as carbonates, sulfates and phosphates. The variation of these isotope ratios through the geological time is used as a tool in correlating and dating marine sedimentary rocks. Many works have been done concerning to the changes in carbon, oxygen and strontium isotope ratios of different marine successions in the world. These allow the construction of curves of secular variations of the isotope signals with geological time (Jones et al., 1994a, 1994b; Veizer et al., 1999; Jacobsen and Kaufman, 1999). This work presents strontium, carbon and oxygen isotope ratios of Early Jurassic biogenic marine carbonates of Cuenca Neuquina in southwestern Mendoza (au)

  18. Electronic isotope shifts, muonic atoms, and electron scattering

    International Nuclear Information System (INIS)

    Shera, E.B.

    1982-01-01

    The roles of electronic isotope shift, muonic atom, and electron scattering experiments in studying the nuclear charge distribution are discussed in terms of the potentials of each probe. Barium isotope shift data are presented as an example of a combined muonic-optical analysis and the results are compared with droplet and IBA model predictions. A survey of muonic and (e,e) results is presented with emphasis on shell-structure related features

  19. Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory.

    Science.gov (United States)

    Liang, Yufeng; Vinson, John; Pemmaraju, Sri; Drisdell, Walter S; Shirley, Eric L; Prendergast, David

    2017-03-03

    Constrained-occupancy delta-self-consistent-field (ΔSCF) methods and many-body perturbation theories (MBPT) are two strategies for obtaining electronic excitations from first principles. Using the two distinct approaches, we study the O 1s core excitations that have become increasingly important for characterizing transition-metal oxides and understanding strong electronic correlation. The ΔSCF approach, in its current single-particle form, systematically underestimates the pre-edge intensity for chosen oxides, despite its success in weakly correlated systems. By contrast, the Bethe-Salpeter equation within MBPT predicts much better line shapes. This motivates one to reexamine the many-electron dynamics of x-ray excitations. We find that the single-particle ΔSCF approach can be rectified by explicitly calculating many-electron transition amplitudes, producing x-ray spectra in excellent agreement with experiments. This study paves the way to accurately predict x-ray near-edge spectral fingerprints for physics and materials science beyond the Bethe-Salpether equation.

  20. Development of a method to accurately calculate the Dpb and quickly predict the strength of a chemical bond

    International Nuclear Information System (INIS)

    Du, Xia; Zhao, Dong-Xia; Yang, Zhong-Zhi

    2013-01-01

    Highlights: ► A method from new respect to characterize and measure the bond strength is proposed. ► We calculate the D pb of a series of various bonds to justify our approach. ► A quite good linear relationship of the D pb with the bond lengths for series of various bonds is shown. ► Take the prediction of strengths of C–H and N–H bonds for base pairs in DNA as a practical application of our method. - Abstract: A new approach to characterize and measure bond strength has been developed. First, we propose a method to accurately calculate the potential acting on an electron in a molecule (PAEM) at the saddle point along a chemical bond in situ, denoted by D pb . Then, a direct method to quickly evaluate bond strength is established. We choose some familiar molecules as models for benchmarking this method. As a practical application, the D pb of base pairs in DNA along C–H and N–H bonds are obtained for the first time. All results show that C 7 –H of A–T and C 8 –H of G–C are the relatively weak bonds that are the injured positions in DNA damage. The significance of this work is twofold: (i) A method is developed to calculate D pb of various sizable molecules in situ quickly and accurately; (ii) This work demonstrates the feasibility to quickly predict the bond strength in macromolecules

  1. The isotope correlation experiment

    International Nuclear Information System (INIS)

    Koch, L.; Schoof, S.

    1983-01-01

    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

  2. The origin of hailstone embryos deduced from isotope measurements

    International Nuclear Information System (INIS)

    Federer, B.; Thalmann, B.; Oesch, A.; Brichet, N.; Waldvogel, A.; Jouzel, J.; Merlivat, L.

    1980-07-01

    A refined interpretation of the growth history of 30 hailstones is presented. The stones are analysed by the simultaneous determination of D and O 18 on the same samples, the application of a new isotopic cloud model and a more accurate determination of the isotope content of vapor at cloud base (R 0 ). Three questions are specifically addressed. 1) Are the frequently observed big-drop hailstones embryos a) merely melted and recirculated graupel, or b) drops grown by the coalescence process. Evidence is provided by the isotope measurements that interpretation b) is more likely. 2) What is the extent of recirculation of hailstones in severe storms. It is shown that by combining isotope, radar and crystallographic measurements, the presence or absence of recirculation can be demonstrated and consistent trajectories and updrafts can be obtained. 3) What are the temperatures of origin of graupel and drop embryos. By comparing the time sequence of these temperatures in hailstones fallen before and after seeding in the same storm, a possible seeding effect is discussed

  3. Isotopic modeling of the sub-cloud evaporation effect in precipitation

    International Nuclear Information System (INIS)

    Salamalikis, V.; Argiriou, A.A.; Dotsika, E.

    2016-01-01

    In dry and warm environments sub-cloud evaporation influences the falling raindrops modifying their final stable isotopic content. During their descent from the cloud base towards the ground surface, through the unsaturated atmosphere, hydrometeors are subjected to evaporation whereas the kinetic fractionation results to less depleted or enriched isotopic signatures compared to the initial isotopic composition of the raindrops at cloud base. Nowadays the development of Generalized Climate Models (GCMs) that include isotopic content calculation modules are of great interest for the isotopic tracing of the global hydrological cycle. Therefore the accurate description of the underlying processes affecting stable isotopic content can improve the performance of iso-GCMs. The aim of this study is to model the sub-cloud evaporation effect using a) mixing and b) numerical isotope evaporation models. The isotope-mixing evaporation model simulates the isotopic enrichment (difference between the ground and the cloud base isotopic composition of raindrops) in terms of raindrop size, ambient temperature and relative humidity (RH) at ground level. The isotopic enrichment (Δδ) varies linearly with the evaporated raindrops mass fraction of the raindrop resulting to higher values at drier atmospheres and for smaller raindrops. The relationship between Δδ and RH is described by a ‘heat capacity’ model providing high correlation coefficients for both isotopes (R"2 > 80%) indicating that RH is an ideal indicator of the sub-cloud evaporation effect. Vertical distribution of stable isotopes in falling raindrops is also investigated using a numerical isotope-evaporation model. Temperature and humidity dependence of the vertical isotopic variation is clearly described by the numerical isotopic model showing an increase in the isotopic values with increasing temperature and decreasing RH. At an almost saturated atmosphere (RH = 95%) sub-cloud evaporation is negligible and the

  4. Isotopic modeling of the sub-cloud evaporation effect in precipitation

    Energy Technology Data Exchange (ETDEWEB)

    Salamalikis, V., E-mail: vsalamalik@upatras.gr [Laboratory of Atmospheric Physics, Department of Physics, University of Patras, GR 26500 Patras (Greece); Argiriou, A.A. [Laboratory of Atmospheric Physics, Department of Physics, University of Patras, GR 26500 Patras (Greece); Dotsika, E. [Stable Isotope Unit, Institute of Nanoscience and Nanotechnology, National Center of Scientific Research ‘Demokritos’, Ag. Paraskevi Attikis, 15310 Athens (Greece)

    2016-02-15

    In dry and warm environments sub-cloud evaporation influences the falling raindrops modifying their final stable isotopic content. During their descent from the cloud base towards the ground surface, through the unsaturated atmosphere, hydrometeors are subjected to evaporation whereas the kinetic fractionation results to less depleted or enriched isotopic signatures compared to the initial isotopic composition of the raindrops at cloud base. Nowadays the development of Generalized Climate Models (GCMs) that include isotopic content calculation modules are of great interest for the isotopic tracing of the global hydrological cycle. Therefore the accurate description of the underlying processes affecting stable isotopic content can improve the performance of iso-GCMs. The aim of this study is to model the sub-cloud evaporation effect using a) mixing and b) numerical isotope evaporation models. The isotope-mixing evaporation model simulates the isotopic enrichment (difference between the ground and the cloud base isotopic composition of raindrops) in terms of raindrop size, ambient temperature and relative humidity (RH) at ground level. The isotopic enrichment (Δδ) varies linearly with the evaporated raindrops mass fraction of the raindrop resulting to higher values at drier atmospheres and for smaller raindrops. The relationship between Δδ and RH is described by a ‘heat capacity’ model providing high correlation coefficients for both isotopes (R{sup 2} > 80%) indicating that RH is an ideal indicator of the sub-cloud evaporation effect. Vertical distribution of stable isotopes in falling raindrops is also investigated using a numerical isotope-evaporation model. Temperature and humidity dependence of the vertical isotopic variation is clearly described by the numerical isotopic model showing an increase in the isotopic values with increasing temperature and decreasing RH. At an almost saturated atmosphere (RH = 95%) sub-cloud evaporation is negligible and the

  5. Stable isotope discrimination factors and between-tissue isotope comparisons for bone and skin from captive and wild green sea turtles (Chelonia mydas).

    Science.gov (United States)

    Turner Tomaszewicz, Calandra N; Seminoff, Jeffrey A; Price, Mike; Kurle, Carolyn M

    2017-11-30

    The ecological application of stable isotope analysis (SIA) relies on taxa- and tissue-specific stable carbon (Δ 13 C) and nitrogen (Δ 15 N) isotope discrimination factors, determined with captive animals reared on known diets for sufficient time to reflect dietary isotope ratios. However, captive studies often prohibit lethal sampling, are difficult with endangered species, and reflect conditions not experienced in the wild. We overcame these constraints and determined the Δ 13 C and Δ 15 N values for skin and cortical bone from green sea turtles (Chelonia mydas) that died in captivity and evaluated the utility of a mathematical approach to predict discrimination factors. Using stable carbon (δ 13 C values) and nitrogen (δ 15 N values) isotope ratios from captive and wild turtles, we established relationships between bone stable isotope (SI) ratios and those from skin, a non-lethally sampled tissue, to facilitate comparisons of SI ratios among studies using multiple tissues. The mean (±SD) Δ 13 C and Δ 15 N values (‰) between skin and bone from captive turtles and their diet (non-lipid-extracted) were 2.3 ± 0.3 and 4.1 ± 0.4 and 2.1 ± 0.6 and 5.1 ± 1.1, respectively. The mathematically predicted Δ 13 C and Δ 15 N values were similar (to within 1‰) to the experimentally derived values. The mean δ 15 N values from bone were higher than those from skin for captive (+1.0 ± 0.9‰) and wild (+0.8 ± 1.0‰) turtles; the mean δ 13 C values from bone were lower than those from skin for wild turtles (-0.6 ± 0.9‰), but the same as for captive turtles. We used linear regression equations to describe bone vs skin relationships and create bone-to-skin isotope conversion equations. For sea turtles, we provide the first (a) bone-diet SI discrimination factors, (b) comparison of SI ratios from individual-specific bone and skin, and (c) evaluation of the application of a mathematical approach to predict stable isotope discrimination factors. Our approach

  6. Thermal Conductivity of Nanotubes Revisited: Effects of Chirality, Isotope Impurity, Tube Length, and Temperature

    OpenAIRE

    Zhang, Gang; Li, Baowen

    2004-01-01

    We study the dependence of thermal conductivity of single walled nanotubes (SWNT) on chirality, isotope impurity, tube length and temperature by nonequilibrium molecular dynamics method with accurate potentials. It is found that, contrary to electronic conductivity, the thermal conductivity is insensitive to the chirality. The isotope impurity, however, can reduce the thermal conductivity up to 60% and change the temperature dependence behavior. We also found that the tube length dependence o...

  7. Double spike with isotope pattern deconvolution for mercury speciation

    International Nuclear Information System (INIS)

    Castillo, A.; Rodriguez-Gonzalez, P.; Centineo, G.; Roig-Navarro, A.F.; Garcia Alonso, J.I.

    2009-01-01

    Full text: A double-spiking approach, based on an isotope pattern deconvolution numerical methodology, has been developed and applied for the accurate and simultaneous determination of inorganic mercury (IHg) and methylmercury (MeHg). Isotopically enriched mercury species ( 199 IHg and 201 MeHg) are added before sample preparation to quantify the extent of methylation and demethylation processes. Focused microwave digestion was evaluated to perform the quantitative extraction of such compounds from solid matrices of environmental interest. Satisfactory results were obtained in different certificated reference materials (dogfish liver DOLT-4 and tuna fish CRM-464) both by using GC-ICPMS and GC-MS, demonstrating the suitability of the proposed analytical method. (author)

  8. Isotopic scintigraphy in kidney grafting

    International Nuclear Information System (INIS)

    Renfro, Richard.

    1976-01-01

    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 131 I 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 131 I 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 [fr

  9. Historical and contemporary stable isotope tracer approaches to studying mammalian protein metabolism

    Science.gov (United States)

    2016-01-01

    Over a century ago, Frederick Soddy provided the first evidence for the existence of isotopes; elements that occupy the same position in the periodic table are essentially chemically identical but differ in mass due to a different number of neutrons within the atomic nucleus. Allied to the discovery of isotopes was the development of some of the first forms of mass spectrometers, driven forward by the Nobel laureates JJ Thomson and FW Aston, enabling the accurate separation, identification, and quantification of the relative abundance of these isotopes. As a result, within a few years, the number of known isotopes both stable and radioactive had greatly increased and there are now over 300 stable or radioisotopes presently known. Unknown at the time, however, was the potential utility of these isotopes within biological disciplines, it was soon discovered that these stable isotopes, particularly those of carbon (13C), nitrogen (15N), oxygen (18O), and hydrogen (2H) could be chemically introduced into organic compounds, such as fatty acids, amino acids, and sugars, and used to “trace” the metabolic fate of these compounds within biological systems. From this important breakthrough, the age of the isotope tracer was born. Over the following 80 yrs, stable isotopes would become a vital tool in not only the biological sciences, but also areas as diverse as forensics, geology, and art. This progress has been almost exclusively driven through the development of new and innovative mass spectrometry equipment from IRMS to GC‐MS to LC‐MS, which has allowed for the accurate quantitation of isotopic abundance within samples of complex matrices. This historical review details the development of stable isotope tracers as metabolic tools, with particular reference to their use in monitoring protein metabolism, highlighting the unique array of tools that are now available for the investigation of protein metabolism in vivo at a whole body down to a single protein level

  10. Isotope applications on uterine cervix cancer

    International Nuclear Information System (INIS)

    Pinto, A.C.L.C.; Vigna Filho, E. del

    1978-01-01

    Techniques for the treatment of uterine cervix carcinoma are presented with isotopes used in the Instituto de Radioterapia Geral e Megavoltagem de Minas Gerais - Belo Horizonte (Brazil). Gynecological applicators, dosimetry care, diagnostic methods, stage and treatment are described that are the same as in the M.D. Anderson Hospital and Tumor Institute, Houston, Texas. The need for the use of 'After-loading' methods is emphasized, as well as radium substitutes, mainly Cs-137 and accurate dosimetry [pt

  11. Isotope dilution mass spectrometry: some present limitations and possibilities to overcome these

    International Nuclear Information System (INIS)

    De Bievre, P.

    1981-01-01

    Thermionic mass spectrometry still has great potential for more precise and accurate measurements but it is going to place tremendous requirements on (1) the chemical purity of the samples we measure, (2) the temperature of both ionization and the filaments and (3) the number of molecular species being handled in ion sources which could increase to several dozen for one type of isotopic analysis. The lack of control by mass spectrometrists over the chemical preparation of the samples for isotopic analysis is an inherent limitation to further improvement of isotope dilution mass spectrometry. A limiting factor in isotope dilution is the ability to measure the ratio. At present, uranium isotopic reference materials are 0.1% and recently one was prepared at 0.05%. As these serve to calibrate isotope ratio measurements one cannot do better than these valves. There is no way in which isotope dilution can be improved until these reference values improve. For plutonium there are not even absolute isotope ratio standards. An agreement has been established between CBNM, Geel and the National Bureau of Standards, Washington, to prepare isotope ratio reference materials jointly so that they will be common to both communities. It is recommended that common batches of reference be established and stored at several places to guarantee accessibility at all times

  12. Population variation in isotopic composition of shorebird feathers: Implications for determining molting grounds

    Science.gov (United States)

    Torres-Dowdall, J.; Farmer, A.H.; Bucher, E.H.; Rye, R.O.; Landis, G.

    2009-01-01

    Stable isotope analyses have revolutionized the study of migratory connectivity. However, as with all tools, their limitations must be understood in order to derive the maximum benefit of a particular application. The goal of this study was to evaluate the efficacy of stable isotopes of C, N, H, O and S for assigning known-origin feathers to the molting sites of migrant shorebird species wintering and breeding in Argentina. Specific objectives were to: 1) compare the efficacy of the technique for studying shorebird species with different migration patterns, life histories and habitat-use patterns; 2) evaluate the grouping of species with similar migration and habitat use patterns in a single analysis to potentially improve prediction accuracy; and 3) evaluate the potential gains in prediction accuracy that might be achieved from using multiple stable isotopes. The efficacy of stable isotope ratios to determine origin was found to vary with species. While one species (White-rumped Sandpiper, Calidris fuscicollis) had high levels of accuracy assigning samples to known origin (91% of samples correctly assigned), another (Collared Plover, Charadrius collaris) showed low levels of accuracy (52% of samples correctly assigned). Intra-individual variability may account for this difference in efficacy. The prediction model for three species with similar migration and habitat-use patterns performed poorly compared with the model for just one of the species (71% versus 91% of samples correctly assigned). Thus, combining multiple sympatric species may not improve model prediction accuracy. Increasing the number of stable isotopes in the analyses increased the accuracy of assigning shorebirds to their molting origin, but the best combination - involving a subset of all the isotopes analyzed - varied among species.

  13. Tertiary climate records from arid areas as indicated by isotopic signature of alunite

    International Nuclear Information System (INIS)

    Arehart, G.B.

    1997-01-01

    Alunite (ideally KAl 3 (SO 4 ) 2 (OH) 6 ] is a relatively common mineral in some hydrothermal systems as well as in the weathering environment in arid regions. Because of its composition, alunite is an ideal mineral for use in stable isotopic studies of all types. In particular, there is little or no hydrogen isotope fractionation between alunite formed at surficial temperatures and water from which it forms. Therefore, the isotopic composition (delta D) of this mineral reflect the isotopic composition of meteoric waters at the time of deposition, which can in turn be utilised to infer paleoclimatic information. In addition, the presence of K (and its decay products) allows simple and accurate determination of absolute ages for mineral deposition making alunite one of very few paleoclimate indicators that is directly datable. (author)

  14. LSDS Development for Isotopic Fissile Assay in Spent Fuel

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Yong Deok; Park, Chang Je; Park, Geun Il; Lee, Jung Won; Song, Kee Chan [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2011-07-01

    As an option to reduce a spent fuel and reuse an existing fissile material in spent fuel, sodium fast reactor SFR program linked with pyro-processing is under development in KAERI. A uranium-TRU mixture through a pyro-process is used to fabricate SFR fuel. An assay of isotopic fissile content plays an important role in an optimum design of storage site and reuse of fissile materials of spent fuel. Lead slowing down spectrometer LSDS is being developed in KAERI to analyze isotopic fissile material content. LSDS has several features: direct fissile assay, near real time fissile assay, no influence from radiation background, fissile isotopic assay and applicable to spent fuel and recycled fuel. Based on the designed geometry, neutron energy resolution was investigated. The neutron energy spectrum was analyzed as well. Spent fuel emits large number of neutrons by spontaneous fission. Neutron generator must overcome the neutron background to get the pure fission signals from fissile materials. Neutron generator is planned to have compact system with one section electron linac which is easy maintenance, less cost and high neutron yield. The LSD has the power to resolve the fission characteristics from each fissile material. This feature can analyze the content of isotopic fissile. From 1keV to 0.1eV energy range, the energy resolution is enough to get the individual fissile fission signatures. The dominant fission signature is shown below 1eV for each fissile isotope. The neutron generation system with target was designed to get fission signals by fissile materials. The system was decided to overcome neutron backgrounds and to get good counting statistics. Finally, an accurate fissile material content will contribute to safety of spent fuel reuse in future nuclear energy system and optimum design of spent fuel storage site. Additionally, an accurate fissile material content will increase international transparence and credibility for the reuse of PWR spent fuel.

  15. LSDS Development for Isotopic Fissile Assay in Spent Fuel

    International Nuclear Information System (INIS)

    Lee, Yong Deok; Park, Chang Je; Park, Geun Il; Lee, Jung Won; Song, Kee Chan

    2011-01-01

    As an option to reduce a spent fuel and reuse an existing fissile material in spent fuel, sodium fast reactor SFR program linked with pyro-processing is under development in KAERI. A uranium-TRU mixture through a pyro-process is used to fabricate SFR fuel. An assay of isotopic fissile content plays an important role in an optimum design of storage site and reuse of fissile materials of spent fuel. Lead slowing down spectrometer LSDS is being developed in KAERI to analyze isotopic fissile material content. LSDS has several features: direct fissile assay, near real time fissile assay, no influence from radiation background, fissile isotopic assay and applicable to spent fuel and recycled fuel. Based on the designed geometry, neutron energy resolution was investigated. The neutron energy spectrum was analyzed as well. Spent fuel emits large number of neutrons by spontaneous fission. Neutron generator must overcome the neutron background to get the pure fission signals from fissile materials. Neutron generator is planned to have compact system with one section electron linac which is easy maintenance, less cost and high neutron yield. The LSD has the power to resolve the fission characteristics from each fissile material. This feature can analyze the content of isotopic fissile. From 1keV to 0.1eV energy range, the energy resolution is enough to get the individual fissile fission signatures. The dominant fission signature is shown below 1eV for each fissile isotope. The neutron generation system with target was designed to get fission signals by fissile materials. The system was decided to overcome neutron backgrounds and to get good counting statistics. Finally, an accurate fissile material content will contribute to safety of spent fuel reuse in future nuclear energy system and optimum design of spent fuel storage site. Additionally, an accurate fissile material content will increase international transparence and credibility for the reuse of PWR spent fuel

  16. Accurate Prediction of Coronary Artery Disease Using Bioinformatics Algorithms

    Directory of Open Access Journals (Sweden)

    Hajar Shafiee

    2016-06-01

    Full Text Available Background and Objectives: Cardiovascular disease is one of the main causes of death in developed and Third World countries. According to the statement of the World Health Organization, it is predicted that death due to heart disease will rise to 23 million by 2030. According to the latest statistics reported by Iran’s Minister of health, 3.39% of all deaths are attributed to cardiovascular diseases and 19.5% are related to myocardial infarction. The aim of this study was to predict coronary artery disease using data mining algorithms. Methods: In this study, various bioinformatics algorithms, such as decision trees, neural networks, support vector machines, clustering, etc., were used to predict coronary heart disease. The data used in this study was taken from several valid databases (including 14 data. Results: In this research, data mining techniques can be effectively used to diagnose different diseases, including coronary artery disease. Also, for the first time, a prediction system based on support vector machine with the best possible accuracy was introduced. Conclusion: The results showed that among the features, thallium scan variable is the most important feature in the diagnosis of heart disease. Designation of machine prediction models, such as support vector machine learning algorithm can differentiate between sick and healthy individuals with 100% accuracy.

  17. Carbon isotope effects in carbohydrates and amino acids of photosynthesizing organisms

    International Nuclear Information System (INIS)

    Ivlev, A.A.; Kaloshin, A.G.; Koroleva, M.Ya.

    1982-01-01

    The analysis of the carbon isotope distribution in carbohydrates and amino acids of some photosynthesizing organisms revealed the close relationship between distribution and the pathways of biosynthesis of the molecules. This relationship is explained on the basis of the previously proposed mechanism of carbon isotope fractionation in a cell, in which the chief part is played by kinetic isotope effects in the pyruvate decarboxylation reaction progressively increased in the conjugated processes of gluconeogenesis. Isotope differences of C 2 and C 3 fragments arising in decarboxylation of pyruvate, as well as isotope differences of biogenic acceptor and environmental CO 2 appearing in assimilation are the main reasons of the observed intramolecular isotopic heterogeneity of biomolecules. The heterogeneity is preserved in metabolites owing to an incomplete mixing of carbon atoms in biochemical reactions. The probable existence of two pools of carbohydrates in photosynthesizing organisms different in isotopic composition is predicted. Two types of intramolecular isotope distribution in amino acids are shown. (author)

  18. Carbon isotope effects in carbohydrates and amino acids of photosynthesizing organisms

    Energy Technology Data Exchange (ETDEWEB)

    Ivlev, A.A.; Kaloshin, A.G.; Koroleva, M.Ya. (Ministerstvo Geologii SSR, Moscow)

    1982-02-10

    The analysis of the carbon isotope distribution in carbohydrates and amino acids of some photosynthesizing organisms revealed the close relationship between distribution and the pathways of biosynthesis of the molecules. This relationship is explained on the basis of the previously proposed mechanism of carbon isotope fractionation in a cell, in which the chief part is played by kinetic isotope effects in the pyruvate decarboxylation reaction progressively increased in the conjugated processes of gluconeogenesis. Isotope differences of C/sub 2/ and C/sub 3/ fragments arising in decarboxylation of pyruvate, as well as isotope differences of biogenic acceptor and environmental CO/sub 2/ appearing in assimilation are the main reasons of the observed intramolecular isotopic heterogeneity of biomolecules. The heterogeneity is preserved in metabolites owing to an incomplete mixing of carbon atoms in biochemical reactions. The probable existence of two pools of carbohydrates in photosynthesizing organisms different in isotopic composition is predicted. Two types of intramolecular isotope distribution in amino acids are shown.

  19. A Deep Learning Framework for Robust and Accurate Prediction of ncRNA-Protein Interactions Using Evolutionary Information.

    Science.gov (United States)

    Yi, Hai-Cheng; You, Zhu-Hong; Huang, De-Shuang; Li, Xiao; Jiang, Tong-Hai; Li, Li-Ping

    2018-06-01

    The interactions between non-coding RNAs (ncRNAs) and proteins play an important role in many biological processes, and their biological functions are primarily achieved by binding with a variety of proteins. High-throughput biological techniques are used to identify protein molecules bound with specific ncRNA, but they are usually expensive and time consuming. Deep learning provides a powerful solution to computationally predict RNA-protein interactions. In this work, we propose the RPI-SAN model by using the deep-learning stacked auto-encoder network to mine the hidden high-level features from RNA and protein sequences and feed them into a random forest (RF) model to predict ncRNA binding proteins. Stacked assembling is further used to improve the accuracy of the proposed method. Four benchmark datasets, including RPI2241, RPI488, RPI1807, and NPInter v2.0, were employed for the unbiased evaluation of five established prediction tools: RPI-Pred, IPMiner, RPISeq-RF, lncPro, and RPI-SAN. The experimental results show that our RPI-SAN model achieves much better performance than other methods, with accuracies of 90.77%, 89.7%, 96.1%, and 99.33%, respectively. It is anticipated that RPI-SAN can be used as an effective computational tool for future biomedical researches and can accurately predict the potential ncRNA-protein interacted pairs, which provides reliable guidance for biological research. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

  20. Radioactive isotopes are use wide in medicine

    International Nuclear Information System (INIS)

    Vargas, Celso

    2011-01-01

    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 [es

  1. Watershed area ratio accurately predicts daily streamflow in nested catchments in the Catskills, New York

    Directory of Open Access Journals (Sweden)

    Chris C. Gianfagna

    2015-09-01

    New hydrological insights for the region: Watershed area ratio was the most important basin parameter for estimating flow at upstream sites based on downstream flow. The area ratio alone explained 93% of the variance in the slopes of relationships between upstream and downstream flows. Regression analysis indicated that flow at any upstream point can be estimated by multiplying the flow at a downstream reference gage by the watershed area ratio. This method accurately predicted upstream flows at area ratios as low as 0.005. We also observed a very strong relationship (R2 = 0.79 between area ratio and flow–flow slopes in non-nested catchments. Our results indicate that a simple flow estimation method based on watershed area ratios is justifiable, and indeed preferred, for the estimation of daily streamflow in ungaged watersheds in the Catskills region.

  2. Isotopic dependences of the dielectric strength of gases: new observations, classification, and possible origins

    International Nuclear Information System (INIS)

    Christophorou, L.G.; Rodrigo, H.; Marode, E.; Bastien, F.

    1985-01-01

    In this paper we report: (1) the finding that the CH 4 /CD 4 nonuniform field behavior is polarity dependent (i.e., the V/sub s/ of CD 4 is lower than the V/sub s/ of CH 4 for negative polarity which is just the opposite of that observed for positive polarity); (2) discuss the origins of the observed isotope effects and predict new isotopic dependences of V/sub s/; and (3) report results on the V/sub s/ of H 2 S and D 2 S for negative polarity which confirm their predicted isotopic behavior

  3. Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets.

    Science.gov (United States)

    Yu, Haoyu S; Deng, Yuqing; Wu, Yujie; Sindhikara, Dan; Rask, Amy R; Kimura, Takayuki; Abel, Robert; Wang, Lingle

    2017-12-12

    Macrocycles have been emerging as a very important drug class in the past few decades largely due to their expanded chemical diversity benefiting from advances in synthetic methods. Macrocyclization has been recognized as an effective way to restrict the conformational space of acyclic small molecule inhibitors with the hope of improving potency, selectivity, and metabolic stability. Because of their relatively larger size as compared to typical small molecule drugs and the complexity of the structures, efficient sampling of the accessible macrocycle conformational space and accurate prediction of their binding affinities to their target protein receptors poses a great challenge of central importance in computational macrocycle drug design. In this article, we present a novel method for relative binding free energy calculations between macrocycles with different ring sizes and between the macrocycles and their corresponding acyclic counterparts. We have applied the method to seven pharmaceutically interesting data sets taken from recent drug discovery projects including 33 macrocyclic ligands covering a diverse chemical space. The predicted binding free energies are in good agreement with experimental data with an overall root-mean-square error (RMSE) of 0.94 kcal/mol. This is to our knowledge the first time where the free energy of the macrocyclization of linear molecules has been directly calculated with rigorous physics-based free energy calculation methods, and we anticipate the outstanding accuracy demonstrated here across a broad range of target classes may have significant implications for macrocycle drug discovery.

  4. Geographic variation of stable isotopes in African elephant ivory

    Science.gov (United States)

    Ziegler, S.; Merker, S.; Jacob, D.

    2012-04-01

    In 1989, the international community listed the African elephant in Appendix I of the Convention on International Trade in Endangered Species of Wild Fauna and Flora (CITES) thus prohibiting commercial ivory trade. Recent surveillance data show that the illegal trade in ivory has been growing worldwide. Long-term preservation of many of the African elephant populations can be supported with a control mechanism that helps with the implementation of remedial conservation action. Therefore, setting up a reference database that predicts the origin of ivory specimens can assist in determining smuggling routes and the provenance of illegal ivory. Our research builds on earlier work to seek an appropriate method for determining the area of origin for individual tusks. Several researchers have shown that the provenance of elephant ivory can be traced by its isotopic composition, but this is the first attempt to produce an integrated isotopic reference database of elephant ivory provenance. We applied a combination of various routine geochemical analyses to measure the stable isotope ratios of hydrogen, carbon, nitrogen, oxygen, and sulphur. Up to now, we analysed 606 ivory samples of known geographical origin from African range states, museums and private collections, comprising 22 African elephant range states. The isotopic measurements were superimposed with data layers from vegetation, geology and climate. A regression function for the isotope composition of the water isotopes in precipitation and collagen in ivory was developed to overcome the problem of imprecise origin of some of the sampled material. Multivariate statistics, such as nearest neighborhood and discriminate analysis were applied to eventually allow a statistical determination of the provenance for ivory of unknown origin. Our results suggest that the combination of isotopic parameters have the potential to provide predictable and complementary markers for estimating the origin of seized elephant ivory.

  5. High burn-up plutonium isotopic compositions recommended for use in shielding analysis

    International Nuclear Information System (INIS)

    Zimmerman, M.G.

    1977-06-01

    Isotopic compositions for plutonium generated and recycled in LWR's were estimated for use in shielding calculations. The values were obtained by averaging isotopic values from many sources in the literature. These isotopic values should provide the basis for a reasonable prediction of exposure rates from the range of LWR fuel expected in the future. The isotopic compositions given are meant to be used for shielding calculations, and the values are not necessarily applicable to other forms of analysis, such as inventory assessment or criticality safety. 11 tables, 2 figs

  6. Towards more accurate and reliable predictions for nuclear applications

    International Nuclear Information System (INIS)

    Goriely, S.

    2015-01-01

    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.)

  7. Energy-switching potential energy surface for the water molecule revisited: A highly accurate singled-sheeted form.

    Science.gov (United States)

    Galvão, B R L; Rodrigues, S P J; Varandas, A J C

    2008-07-28

    A global ab initio potential energy surface is proposed for the water molecule by energy-switching/merging a highly accurate isotope-dependent local potential function reported by Polyansky et al. [Science 299, 539 (2003)] with a global form of the many-body expansion type suitably adapted to account explicitly for the dynamical correlation and parametrized from extensive accurate multireference configuration interaction energies extrapolated to the complete basis set limit. The new function mimics also the complicated Sigma/Pi crossing that arises at linear geometries of the water molecule.

  8. Feedforward signal prediction for accurate motion systems using digital filters

    NARCIS (Netherlands)

    Butler, H.

    2012-01-01

    A positioning system that needs to accurately track a reference can benefit greatly from using feedforward. When using a force actuator, the feedforward needs to generate a force proportional to the reference acceleration, which can be measured by means of an accelerometer or can be created by

  9. Theoretical predictions for α -decay chains of 118 290 -298Og isotopes using a finite-range nucleon-nucleon interaction

    Science.gov (United States)

    Ismail, M.; Adel, A.

    2018-04-01

    The α -decay half-lives of the recently synthesized superheavy nuclei (SHN) are investigated by employing the density dependent cluster model. A realistic nucleon-nucleon (NN ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin (WKB) approximation in combination with the Bohr-Sommerfeld quantization condition. The calculated values of α -decay half-lives of the recently synthesized Og isotopes and its decay products are in good agreement with the experimental data. Moreover, the calculated values of α -decay half-lives have been compared with those values evaluated using other theoretical models, and it was found that our theoretical values match well with their counterparts. The competition between α decay and spontaneous fission is investigated and predictions for possible decay modes for the unknown nuclei 118 290 -298Og are presented. We studied the behavior of the α -decay half-lives of Og isotopes and their decay products as a function of the mass number of the parent nuclei. We found that the behavior of the curves is governed by proton and neutron magic numbers found from previous studies. The proton numbers Z =114 , 116, 108, 106 and the neutron numbers N =172 , 164, 162, 158 show some magic character. We hope that the theoretical prediction of α -decay chains provides a new perspective to experimentalists.

  10. Stable isotopes in a branching coral monitor seasonal temperature variation

    International Nuclear Information System (INIS)

    Dunbar, R.B.; Wellington, G.M.

    1981-01-01

    Results are reported of 18 O composition measurements of specimens of the branching reef coral Pocillopora damicornis, which have grown in the field, while seawater temperatures were continuously recorded. It is shown that seasonal temperature changes are accurately recorded by 18 O variations in branches of this reef coral and that isotopic profiles may be used to estimate growth rates of branching corals, which lack annual density banding. The method provides a technique for high resolution palaeoclimatic reconstruction of seasonal temperature ranges and accurate estimation of rates of reef carbonate production. (U.K.)

  11. Experimental and Theoretical Understanding of Neutron Capture on Uranium Isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Ullmann, John Leonard [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2017-09-21

    Neutron capture cross sections on uranium isotopes are important quantities needed to model nuclear explosion performance, nuclear reactor design, nuclear test diagnostics, and nuclear forensics. It has been difficult to calculate capture accurately, and factors of 2 or more be- tween calculation and measurements are not uncommon, although normalization to measurements of the average capture width and nuclear level density can improve the result. The calculations of capture for 233,235,237,239U are further complicated by the need to accurately include the fission channel.

  12. Evaluation of the performance of high temperature conversion reactors for compound-specific oxygen stable isotope analysis.

    Science.gov (United States)

    Hitzfeld, Kristina L; Gehre, Matthias; Richnow, Hans-Hermann

    2017-05-01

    In this study conversion conditions for oxygen gas chromatography high temperature conversion (HTC) isotope ratio mass spectrometry (IRMS) are characterised using qualitative mass spectrometry (IonTrap). It is shown that physical and chemical properties of a given reactor design impact HTC and thus the ability to accurately measure oxygen isotope ratios. Commercially available and custom-built tube-in-tube reactors were used to elucidate (i) by-product formation (carbon dioxide, water, small organic molecules), (ii) 2nd sources of oxygen (leakage, metal oxides, ceramic material), and (iii) required reactor conditions (conditioning, reduction, stability). The suitability of the available HTC approach for compound-specific isotope analysis of oxygen in volatile organic molecules like methyl tert-butyl ether is assessed. Main problems impeding accurate analysis are non-quantitative HTC and significant carbon dioxide by-product formation. An evaluation strategy combining mass spectrometric analysis of HTC products and IRMS 18 O/ 16 O monitoring for future method development is proposed.

  13. Prediction of collision cross section and retention time for broad scope screening in gradient reversed-phase liquid chromatography-ion mobility-high resolution accurate mass spectrometry

    DEFF Research Database (Denmark)

    Mollerup, Christian Brinch; Mardal, Marie; Dalsgaard, Petur Weihe

    2018-01-01

    artificial neural networks (ANNs). Prediction was based on molecular descriptors, 827 RTs, and 357 CCS values from pharmaceuticals, drugs of abuse, and their metabolites. ANN models for the prediction of RT or CCS separately were examined, and the potential to predict both from a single model......Exact mass, retention time (RT), and collision cross section (CCS) are used as identification parameters in liquid chromatography coupled to ion mobility high resolution accurate mass spectrometry (LC-IM-HRMS). Targeted screening analyses are now more flexible and can be expanded for suspect...

  14. A Graphite Isotope Ratio Method: A Primer on Estimating Plutonium Production in Graphite Moderated Reactors

    International Nuclear Information System (INIS)

    Gesh, Christopher J.

    2004-01-01

    The Graphite Isotope Ratio Method (GIRM) is a technique used to estimate the total plutonium production in a graphite-moderated reactor. The cumulative plutonium production in that reactor can be accurately determined by measuring neutron irradiation induced isotopic ratio changes in certain impurity elements within the graphite moderator. The method does not require detailed knowledge of a reactor's operating history, although that knowledge can decrease the uncertainty of the production estimate. The basic premise of the Graphite Isotope Ratio Method is that the fluence in non-fuel core components is directly related to the cumulative plutonium production in the nuclear fuel

  15. Accurate microRNA target prediction correlates with protein repression levels

    Directory of Open Access Journals (Sweden)

    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

  16. Archean evolution of Enderby Land (Antarctica) and isotope-geochronological evidences for its ancient history

    International Nuclear Information System (INIS)

    Krylov, D.P.; Belyatskij, B.V.

    1987-01-01

    Revew of published isotope-geochronological data on Ender by Land (Antarctica), which is the region of highly metamorphic formations predominant development which includes ancient rock relicts, is presented. Three tectonic-thermal events present the Archeau evolution in the region. Correlation of isotope-geochronological (U-Pb, Rb-Sr, Sm-Nd) data with micro textural processing allows to estimate tectonic-thermal events age: 3000-3100 about 2900 and about 2500 million years. Metamorphism of 3000-3100 million years age has essentially modified all the isotope systems, while model calculations for evolution of U-Pb, Rb-Sr, Sm-Nd systems have shown that rocks primary formation accurred 3500-3900 million years ago

  17. Silicon isotope ratio measurements by inductively coupled plasma tandem mass spectrometry for alteration studies of nuclear waste glasses

    Energy Technology Data Exchange (ETDEWEB)

    Gourgiotis, Alkiviadis, E-mail: alkiviadis.gourgiotis@irsn.fr [Institut de Radioprotection et de Sûreté Nucléaire (IRSN), PRP-DGE/SRTG/LT2S, Fontenay-aux-Roses (France); Ducasse, Thomas [CEA, DEN, DTCD, SECM, F-30207 Bagnols-sur-Cèze (France); Barker, Evelyne [Institut de Radioprotection et de Sûreté Nucléaire (IRSN), PRP-DGE/SRTG/LT2S, Fontenay-aux-Roses (France); Jollivet, Patrick; Gin, Stéphane [CEA, DEN, DTCD, SECM, F-30207 Bagnols-sur-Cèze (France); Bassot, Sylvain; Cazala, Charlotte [Institut de Radioprotection et de Sûreté Nucléaire (IRSN), PRP-DGE/SRTG/LT2S, Fontenay-aux-Roses (France)

    2017-02-15

    High-level, long-lived nuclear waste arising from spent fuel reprocessing is vitrified in silicate glasses for final disposal in deep geologic formations. In order to better understand the mechanisms driving glass dissolution, glass alteration studies, based on silicon isotope ratio monitoring of {sup 29}Si-doped aqueous solutions, were carried out in laboratories. This work explores the capabilities of the new type of quadrupole-based ICP-MS, the Agilent 8800 tandem quadrupole ICP-MS/MS, for accurate silicon isotope ratio determination for alteration studies of nuclear waste glasses. In order to avoid silicon polyatomic interferences, a new analytical method was developed using O{sub 2} as the reaction gas in the Octopole Reaction System (ORS), and silicon isotopes were measured in mass-shift mode. A careful analysis of the potential polyatomic interferences on SiO{sup +} and SiO{sub 2}{sup +} ion species was performed, and we found that SiO{sup +} ion species suffer from important polyatomic interferences coming from the matrix of sample and standard solutions (0.5M HNO{sub 3}). For SiO{sub 2}{sup +}, no interferences were detected, and thus, these ion species were chosen for silicon isotope ratio determination. A number of key settings for accurate isotope ratio analysis like, detector dead time, integration time, number of sweeps, wait time offset, memory blank and instrumental mass fractionation, were considered and optimized. Particular attention was paid to the optimization of abundance sensitivity of the quadrupole mass filter before the ORS. We showed that poor abundance sensitivity leads to a significant shift of the data away from the Exponential Mass Fractionation Law (EMFL) due to the spectral overlaps of silicon isotopes combined with different oxygen isotopes (i.e. {sup 28}Si{sup 16}O{sup 18}O{sup +}, {sup 30}Si{sup 16}O{sup 16}O{sup +}). The developed method was validated by measuring a series of reference solutions with different {sup 29}Si

  18. Isotope composition and volume of Earth's early oceans.

    Science.gov (United States)

    Pope, Emily C; Bird, Dennis K; Rosing, Minik T

    2012-03-20

    Oxygen and hydrogen isotope compositions of Earth's seawater are controlled by volatile fluxes among mantle, lithospheric (oceanic and continental crust), and atmospheric reservoirs. Throughout geologic time the oxygen mass budget was likely conserved within these Earth system reservoirs, but hydrogen's was not, as it can escape to space. Isotopic properties of serpentine from the approximately 3.8 Ga Isua Supracrustal Belt in West Greenland are used to characterize hydrogen and oxygen isotope compositions of ancient seawater. Archaean oceans were depleted in deuterium [expressed as δD relative to Vienna standard mean ocean water (VSMOW)] by at most 25 ± 5‰, but oxygen isotope ratios were comparable to modern oceans. Mass balance of the global hydrogen budget constrains the contribution of continental growth and planetary hydrogen loss to the secular evolution of hydrogen isotope ratios in Earth's oceans. Our calculations predict that the oceans of early Earth were up to 26% more voluminous, and atmospheric CH(4) and CO(2) concentrations determined from limits on hydrogen escape to space are consistent with clement conditions on Archaean Earth.

  19. α -decay chains of superheavy Mt-279265 isotopes

    Science.gov (United States)

    Santhosh, K. P.; Nithya, C.

    2017-10-01

    The α -decay chains of the isotopes Mt-279265 are predicted by comparing the α half-lives calculated within the Coulomb and proximity potential model for deformed nuclei of Santhosh et al. [Nucl. Phys. A 850, 34 (2011)], 10.1016/j.nuclphysa.2010.12.002 with the spontaneous fission half-lives using the shell-effect-dependent formula of Santhosh and Nithya [Phys. Rev. C 94, 054621 (2016)], 10.1103/PhysRevC.94.054621. α half-lives also are calculated using different theoretical formalisms for comparison. The predicted half-lives and decay modes match well with the experimental results. The use of four different mass tables for calculating the α - decay energies indicates that the mass table of Wang et al. [Chin. Phys. C 41, 030003 (2017)], 10.1088/1674-1137/41/3/030003, which is based on the AME2016 atomic mass evaluation, is in better agreement with experimental results. The paper predicts long α chains from 265,267-269,271-273MT with half-lives within experimental limits. The isotopes 274-276,278Mt exhibit 2α chains followed by spontaneous fission. The 2α chain of 266Mt and the 4α chain of 270Mt end with electron capture. The isotopes Mt,279277 decay via spontaneous fission. We hope that the paper will open up new areas in this field.

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

    International Nuclear Information System (INIS)

    Katata, Genki

    2009-02-01

    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 CO 2 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)

  1. Evolution of single-particle structure of silicon isotopes

    Science.gov (United States)

    Bespalova, O. V.; Fedorov, N. A.; Klimochkina, A. A.; Markova, M. L.; Spasskaya, T. I.; Tretyakova, T. Yu.

    2018-01-01

    New data on proton and neutron single-particle energies E_{nlj} of Si isotopes with neutron number N from 12 to 28 as well as occupation probabilities N_{nlj} of single-particle states of stable isotopes 28, 30Si near the Fermi energy were obtained by the joint evaluation of the stripping and pick-up reaction data and excited state decay schemes of neighboring nuclei. The evaluated data indicate the following features of single-particle structure evolution: persistence of Z = 14 subshell closure with N increase, the new magicity of the number N = 16, and the conservation of the magic properties of the number N = 20 in Si isotopic chain. The features were described by the dispersive optical model. The calculation also predicts the weakening of N = 28 shell closure and demonstrates evolution of a bubble-like structure of the proton density distributions in neutron-rich Si isotopes.

  2. Magnetic isotope effect and theory of atomic orbital hybridization to predict a mechanism of chemical exchange reactions.

    Science.gov (United States)

    Epov, Vladimir N

    2011-08-07

    A novel approach is suggested to investigate the mechanisms of chemical complexation reactions based on the results of Fujii with co-workers; they have experimentally observed that several metals and metalloids demonstrate mass-independent isotope fractionation during the reactions with the DC18C6 crown ether using solvent-solvent extraction. In this manuscript, the isotope fractionation caused by the magnetic isotope effect is used to understand the mechanisms of chemical exchange reactions. Due to the rule that reactions are allowed for certain electron spin states, and forbidden for others, magnetic isotopes show chemical anomalies during these reactions. Mass-independent fractionation is suggested to take place due to the hyperfine interaction of the nuclear spin with the electron spin of the intermediate product. Moreover, the sign of the mass-independent fractionation is found to be dependent on the element and its species, which is also explained by the magnetic isotope effect. For example, highly negative mass-independent isotope fractionation of magnetic isotopes was observed for reactions of DC18C6 with SnCl(2) species and with several Ru(III) chloro-species, and highly positive for reactions of this ether with TeCl(6)(2-), and with several Cd(II) and Pd(II) species. The atomic radius of an element is also a critical parameter for the reaction with crown ether, particularly the element ions with [Kr]4d(n)5s(m) electron shell fits the best with the DC18C6 crown ring. It is demonstrated that the magnetic isotope effect in combination with the theory of orbital hybridization can help to understand the mechanism of complexation reactions. The suggested approach is also applied to explain previously published mass-independent fractionation of Hg isotopes in other types of chemical exchange reactions. This journal is © the Owner Societies 2011

  3. Factors controlling stable isotope composition of European precipitation

    International Nuclear Information System (INIS)

    Rozanski, K.; Sonntag, C.; Muennich, K.O.

    1982-01-01

    The seasonal and spatial variations of stable isotope ratios in present day European precipitation are simulated with a simple multibox model of the mean west-east horizontal transport of the atmospheric water vapour across the European continent. Isotope fractionation during the formation of precipitation leads to an increasing depletion of heavy isotopes in the residual air moisture as it moves towards the centre of the continent. This isotopic depletion is partly compensated, particularly in summer, by evapotranspiration, which is assumed to transfer soil water into the atmosphere without isotope fractionation. The model estimates are based on horizontal water vapour flux data, varying seasonally between 88 and 130 kg m -1 s -1 for the Atlantic coast region, and on the monthly precipitation, evapotranspiration and surface air temperature data available for various locations in Europe. Both continental and seasonal temperature effects observed in the stable isotope composition of European precipitation are fairly well reproduced by the model. The calculations show that the isotopic composition of local precipitation is primarily controlled by regional scale processes, i.e. by the water vapour transport patterns into the continent, and by the average precipitation-evapotranspiration history of the air masses precipitating at a given place. Local parameters such as the surface and/or cloud base temperature or the amount of precipitation modify the isotope ratios only slightly. Implications of the model predictions for the interpretation of stable isotope ratios in earlier periods as they are preserved in ice cores and in groundwater are also discussed. (Auth.)

  4. Integrating metabolic performance, thermal tolerance, and plasticity enables for more accurate predictions on species vulnerability to acute and chronic effects of global warming.

    Science.gov (United States)

    Magozzi, Sarah; Calosi, Piero

    2015-01-01

    Predicting species vulnerability to global warming requires a comprehensive, mechanistic understanding of sublethal and lethal thermal tolerances. To date, however, most studies investigating species physiological responses to increasing temperature have focused on the underlying physiological traits of either acute or chronic tolerance in isolation. Here we propose an integrative, synthetic approach including the investigation of multiple physiological traits (metabolic performance and thermal tolerance), and their plasticity, to provide more accurate and balanced predictions on species and assemblage vulnerability to both acute and chronic effects of global warming. We applied this approach to more accurately elucidate relative species vulnerability to warming within an assemblage of six caridean prawns occurring in the same geographic, hence macroclimatic, region, but living in different thermal habitats. Prawns were exposed to four incubation temperatures (10, 15, 20 and 25 °C) for 7 days, their metabolic rates and upper thermal limits were measured, and plasticity was calculated according to the concept of Reaction Norms, as well as Q10 for metabolism. Compared to species occupying narrower/more stable thermal niches, species inhabiting broader/more variable thermal environments (including the invasive Palaemon macrodactylus) are likely to be less vulnerable to extreme acute thermal events as a result of their higher upper thermal limits. Nevertheless, they may be at greater risk from chronic exposure to warming due to the greater metabolic costs they incur. Indeed, a trade-off between acute and chronic tolerance was apparent in the assemblage investigated. However, the invasive species P. macrodactylus represents an exception to this pattern, showing elevated thermal limits and plasticity of these limits, as well as a high metabolic control. In general, integrating multiple proxies for species physiological acute and chronic responses to increasing

  5. Characterization of 3D PET systems for accurate quantification of myocardial blood flow

    OpenAIRE

    Renaud, Jennifer M.; Yip, Kathy; Guimond, Jean; Trottier, Mikaël; Pibarot, Philippe; Turcotte, Éric; Maguire, Conor; Lalonde, Lucille; Gulenchyn, Karen; Farncombe, Troy; Wisenberg, Gerald; Moody, Jonathan; Lee, Benjamin; Port, Steven C.; Turkington, Timothy G

    2016-01-01

    Three-dimensional (3D) mode imaging is the current standard for positron emission tomography-computed tomography (PET-CT) systems. Dynamic imaging for quantification of myocardial blood flow (MBF) with short-lived tracers, such as Rb-82- chloride (Rb-82), requires accuracy to be maintained over a wide range of isotope activities and scanner count-rates. We propose new performance standard measurements to characterize the dynamic range of PET systems for accurate quantitative...

  6. Paleogene Seawater Osmium Isotope Records

    Science.gov (United States)

    Rolewicz, Z.; Thomas, D. J.; Marcantonio, F.

    2012-12-01

    Paleoceanographic reconstructions of the Late Cretaceous and early Cenozoic require enhanced geographic coverage, particularly in the Pacific, in order to better constrain meridional variations in environmental conditions. The challenge with the existing inventory of Pacific deep-sea cores is that they consist almost exclusively of pelagic clay with little existing age control. Pelagic clay sequences are useful for reconstructions of dust accumulation and water mass composition, but accurate correlation of these records to other sites requires improved age control. Recent work indicates that seawater Os isotope analyses provide useful age control for red clay sequences. The residence time of Os in seawater is relatively long compared to oceanic mixing, therefore the global seawater 187Os/188Os composition is practically homogeneous. A growing body of Late Cretaceous and Cenozoic data has constrained the evolution of the seawater Os isotopic composition and this curve is now a viable stratigraphic tool, employed in dating layers of Fe-Mn crusts (e.g., Klemm et al., 2005). Ravizza (2007) also demonstrated that the seawater Os isotopic composition can be extracted reliably from pelagic red clay sediments by analyzing the leached oxide minerals. The drawback to using seawater Os isotope stratigraphy to date Paleogene age sediments is that the compilation of existing data has some significant temporal gaps, notably between ~38 and 55 Ma. To improve the temporal resolution of the seawater Os isotope curve, we present new data from Ocean Drilling Program (ODP) Site 865 in the equatorial Pacific. Site 865 has excellent biostratigraphic age control over the interval ~38-55Ma. Preliminary data indicate an increase in the seawater composition from 0.427 at 53.4 Ma to 0.499 by 43 Ma, consistent with the apparent trend in the few existing data points. We also analyzed the Os isotopic composition recorded by oxide minerals at Integrated Ocean Drilling Program (IODP) Site U1370

  7. Nuclear charge radii of light isotopes based on frequency comb measurements

    International Nuclear Information System (INIS)

    Zakova, Monika

    2010-01-01

    Optical frequency comb technology has been used in this work for the first time to investigate the nuclear structure of light radioactive isotopes. Therefore, three laser systems were stabilized with different techniques to accurately known optical frequencies and used in two specialized experiments. Absolute transition frequency measurements of lithium and beryllium isotopes were performed with accuracy on the order of 10 -10 . Such a high accuracy is required for the light elements since the nuclear volume effect has only a 10 -9 contribution to the total transition frequency. For beryllium, the isotope shift was determined with an accuracy that is sufficient to extract information about the proton distribution inside the nucleus. A Doppler-free two-photon spectroscopy on the stable lithium isotopes 6,7 Li was performed in order to determine the absolute frequency of the 2S → 3S transition. The achieved relative accuracy of 2 x 10 -10 is improved by one order of magnitude compared to previous measurements. The results provide an opportunity to determine the nuclear charge radius of the stable and short-lived isotopes in a pure optical way but this requires an improvement of the theoretical calculations by two orders of magnitude. The second experiment presented here was performed at ISOLDE/CERN, where the absolute transition frequencies of the D 1 and D 2 lines in beryllium ions for the isotopes 7,9,10,11 Be were measured with an accuracy of about 1 MHz. Therefore, an advanced collinear laser spectroscopy technique involving two counter-propagating frequency-stabilized laser beams with a known absolute frequency was developed. The extracted isotope shifts were combined with recent accurate mass shift calculations and the root-mean square nuclear charge radii of 7,10 Be and the one-neutron halo nucleus 11 Be were determined. Obtained charge radii are decreasing from 7 Be to 10 Be and increasing again for 11 Be. While the monotone decrease can be explained by a

  8. The diagnostic value of Tc-99m PYP, Tl-201 dual isotope SPECT to predict the viability of damaged myocardium in the acute phase of myocardial infarction

    International Nuclear Information System (INIS)

    Matsuo, Hitoshi; Watanabe, Sachiro; Arai, Masazumi

    1991-01-01

    To assess the diagnostic value of Tc-99m pyrophosphate (PYP), Tl-201 dual isotope SPECT for the evaluation of myocardial viability, segmental comparison between dual isotope SPECT and exercise, delayed, and reinjected Tl study were performed with 18 acute myocardial infarction (AMI) patients. Among 72 damaged myocardial segments, 48 segments (67%) were judged as viable by chronic phase Tl studies. The segments with severely reduced Tl uptake by dual SPECT showed significantly lower prevalence of viable myocardium than the segments with reduced and normal Tl uptake (p<0.001). The segments with PYP accumulation localized to the subendocardium represented the favorable outcome compared with the transmural accumulation (p<0.001). And overlap segments show better prognosis than the segments without overlap (p<0.05). Most importantly, we can get better predictive accuracy of myocardial scar by dual isotope SPECT than the judgement by Tl or PYP SPECT alone (83.3% vs 77.8%, 68.1%). Thus, we conclude that Tc-99m PYP, Tl-201 dual isotope SPECT is useful to assess the severity of myocardial damage in the acute phase of myocardial infarction. (author)

  9. Can radiation therapy treatment planning system accurately predict surface doses in postmastectomy radiation therapy patients?

    International Nuclear Information System (INIS)

    Wong, Sharon; Back, Michael; Tan, Poh Wee; Lee, Khai Mun; Baggarley, Shaun; Lu, Jaide Jay

    2012-01-01

    Skin doses have been an important factor in the dose prescription for breast radiotherapy. Recent advances in radiotherapy treatment techniques, such as intensity-modulated radiation therapy (IMRT) and new treatment schemes such as hypofractionated breast therapy have made the precise determination of the surface dose necessary. Detailed information of the dose at various depths of the skin is also critical in designing new treatment strategies. The purpose of this work was to assess the accuracy of surface dose calculation by a clinically used treatment planning system and those measured by thermoluminescence dosimeters (TLDs) in a customized chest wall phantom. This study involved the construction of a chest wall phantom for skin dose assessment. Seven TLDs were distributed throughout each right chest wall phantom to give adequate representation of measured radiation doses. Point doses from the CMS Xio® treatment planning system (TPS) were calculated for each relevant TLD positions and results correlated. There were no significant difference between measured absorbed dose by TLD and calculated doses by the TPS (p > 0.05 (1-tailed). Dose accuracy of up to 2.21% was found. The deviations from the calculated absorbed doses were overall larger (3.4%) when wedges and bolus were used. 3D radiotherapy TPS is a useful and accurate tool to assess the accuracy of surface dose. Our studies have shown that radiation treatment accuracy expressed as a comparison between calculated doses (by TPS) and measured doses (by TLD dosimetry) can be accurately predicted for tangential treatment of the chest wall after mastectomy.

  10. A Time-Measurement System Based on Isotopic Ratios

    International Nuclear Information System (INIS)

    Vo, Duc T.; Karpius, P.J.; MacArthur, D.W.; Thron, J.L.

    2007-01-01

    A time-measurement system can be built based on the ratio of gamma-ray peak intensities from two radioactive isotopes. The ideal system would use a parent isotope with a short half-life decaying to a long half-life daughter. The activities of the parent-daughter isotopes would be measured using a gamma-ray detector system. The time can then be determined from the ratio of the activities. The best-known candidate for such a system is the 241 Pu- 241 Am parent-daughter pair. However, this 241 Pu- 241 Am system would require a high-purity germanium detector system and sophisticated software to separate and distinguish between the many gamma-ray peaks produced by the decays of the two isotopes. An alternate system would use two different isotopes, again one with a short half-life and one with a half-life that is long relative to the other. The pair of isotopes 210 Pb and 241 Am (with half-lives of 22 and 432 years, respectively) appears suitable for such a system. This time-measurement system operates by measuring the change in the ratio of the 47-keV peak of 210 Pb to the 60-keV peak of 241 Am. For the system to work reasonably well, the resolution of the detector would need to be such that the two gamma-ray peaks are well separated so that their peak areas can be accurately determined using a simple region-of-interest (ROI) method. A variety of detectors were tested to find a suitable system for this application. The results of these tests are presented here.

  11. Liquid and gas chromatography coupled to isotope ratio mass spectrometry for the determination of 13C-valine isotopic ratios in complex biological samples.

    Science.gov (United States)

    Godin, Jean-Philippe; Breuillé, Denis; Obled, Christiane; Papet, Isabelle; Schierbeek, Henk; Hopfgartner, Gérard; Fay, Laurent-Bernard

    2008-10-01

    On-line gas chromatography-combustion-isotope ratio mass spectrometry (GC-C-IRMS) is commonly used to measure isotopic ratios at natural abundance as well as for tracer studies in nutritional and medical research. However, high-precision (13)C isotopic enrichment can also be measured by liquid chromatography-isotope ratio mass spectrometry (LC-IRMS). Indeed, LC-IRMS can be used, as shown by the new method reported here, to obtain a baseline separation and to measure (13)C isotopic enrichment of underivatised amino acids (Asp, Thr-Ser, Glu, Pro, Gly, Ala, Cys and Val). In case of Val, at natural abundance, the SD(delta(13)C) reported with this method was found to be below 1 per thousand . Another key feature of the new LC-IRMS method reported in this paper is the comparison of the LC-IRMS approach with the conventional GC-C-IRMS determination. To perform this comparative study, isotopic enrichments were measured from underivatised Val and its N(O, S)-ethoxycarbonyl ethyl ester derivative. Between 0.0 and 1.0 molar percent excess (MPE) (delta(13)C= -12.3 to 150.8 per thousand), the calculated root-mean-square (rms) of SD was 0.38 and 0.46 per thousand and the calculated rms of accuracy was 0.023 and 0.005 MPE, respectively, for GC-C-IRMS and LC-IRMS. Both systems measured accurately low isotopic enrichments (0.002 atom percent excess (APE)) with an SD (APE) of 0.0004. To correlate the relative (delta(13)C) and absolute (atom%, APE and MPE) isotopic enrichment of Val measured by the GC-C-IRMS and LC-IRMS devices, mathematical equations showing the slope and intercept of the curves were established and validated with experimental data between 0.0 to 2.3 MPE. Finally, both GC-C-IRMS and LC-IRMS instruments were also used to assess isotopic enrichment of protein-bound (13)C-Val in tibial epiphysis in a tracer study performed in rats. Isotopic enrichments measured by LC-IRMS and GC-C-IRMS were not statistically different (p>0.05). The results of this work indicate that

  12. Reduction of chemical formulas from the isotopic peak distributions of high-resolution mass spectra.

    Science.gov (United States)

    Roussis, Stilianos G; Proulx, Richard

    2003-03-15

    A method has been developed for the reduction of the chemical formulas of compounds in complex mixtures from the isotopic peak distributions of high-resolution mass spectra. The method is based on the principle that the observed isotopic peak distribution of a mixture of compounds is a linear combination of the isotopic peak distributions of the individual compounds in the mixture. All possible chemical formulas that meet specific criteria (e.g., type and number of atoms in structure, limits of unsaturation, etc.) are enumerated, and theoretical isotopic peak distributions are generated for each formula. The relative amount of each formula is obtained from the accurately measured isotopic peak distribution and the calculated isotopic peak distributions of all candidate formulas. The formulas of compounds in simple spectra, where peak components are fully resolved, are rapidly determined by direct comparison of the calculated and experimental isotopic peak distributions. The singular value decomposition linear algebra method is used to determine the contributions of compounds in complex spectra containing unresolved peak components. The principles of the approach and typical application examples are presented. The method is most useful for the characterization of complex spectra containing partially resolved peaks and structures with multiisotopic elements.

  13. Isotopic incorporation rates and discrimination factors in mantis shrimp crustaceans.

    Directory of Open Access Journals (Sweden)

    Maya S deVries

    Full Text Available Stable isotope analysis has provided insights into the trophic ecology of a wide diversity of animals. Knowledge about isotopic incorporation rates and isotopic discrimination between the consumer and its diet for different tissue types is essential for interpreting stable isotope data, but these parameters remain understudied in many animal taxa and particularly in aquatic invertebrates. We performed a 292-day diet shift experiment on 92 individuals of the predatory mantis shrimp, Neogonodactylus bredini, to quantify carbon and nitrogen incorporation rates and isotope discrimination factors in muscle and hemolymph tissues. Average isotopic discrimination factors between mantis shrimp muscle and the new diet were 3.0 ± 0.6 ‰ and 0.9 ± 0.3 ‰ for carbon and nitrogen, respectively, which is contrary to what is seen in many other animals (e.g. C and N discrimination is generally 0-1 ‰ and 3-4 ‰, respectively. Surprisingly, the average residence time of nitrogen in hemolymph (28.9 ± 8.3 days was over 8 times longer than that of carbon (3.4 ± 1.4 days. In muscle, the average residence times of carbon and nitrogen were of the same magnitude (89.3 ± 44.4 and 72.8 ± 18.8 days, respectively. We compared the mantis shrimps' incorporation rates, along with rates from four other invertebrate taxa from the literature, to those predicted by an allometric equation relating carbon incorporation rate to body mass that was developed for teleost fishes and sharks. The rate of carbon incorporation into muscle was consistent with rates predicted by this equation. Our findings provide new insight into isotopic discrimination factors and incorporation rates in invertebrates with the former showing a different trend than what is commonly observed in other animals.

  14. Novel Apparatus for the Real-Time Quantification of Dissolved Gas Concentrations and Isotope Ratios

    Science.gov (United States)

    Gupta, M.; Leen, J.; Baer, D. S.; Owano, T. G.; Liem, J.

    2013-12-01

    Measurements of dissolved gases and their isotopic composition are critical in studying a variety of phenomena, including underwater greenhouse gas generation, air-surface exchange, and pollution migration. These studies typically involve obtaining water samples from streams, lakes, or ocean water and transporting them to a laboratory, where they are degased. The gases obtained are then generally measured using gas chromatography and isotope ratio mass spectrometry for concentrations and isotope ratios, respectively. This conventional, off-line methodology is time consuming, significantly limits the number of the samples that can be measured and thus severely inhibits detailed spatial and temporal mapping of gas concentrations and isotope ratios. In this work, we describe the development of a new membrane-based degassing device that interfaces directly to Los Gatos Research (cavity enhanced laser absorption or Off-Axis ICOS) gas analyzers (cavity enhanced laser absorption or Off-Axis ICOS analyzers) to create an autonomous system that can continuously and quickly measure concentrations and isotope ratios of dissolved gases in real time in the field. By accurately controlling the water flow rate through the membrane degasser, gas pressure on the outside of the membrane, and water pressure on the inside of the membrane, the system is able to generate precise and highly reproducible results. Moreover, by accurately measuring the gas flow rates in and out of the degasser, the gas-phase concentrations (ppm) could be converted into dissolved gas concentrations (nM). We will present detailed laboratory test data that quantifies the linearity, precision, and dynamic range of the system for the concentrations and isotope ratios of dissolved methane, carbon dioxide, and nitrous oxide. By interfacing the degassing device to a novel cavity-enhanced spectrometer (developed by LGR), preliminary data will also be presented for dissolved volatile organics (VOC) and other

  15. Silicon isotopes in angrites and volatile loss in planetesimals

    Science.gov (United States)

    Moynier, Frédéric; Savage, Paul S.; Badro, James; Barrat, Jean-Alix

    2014-01-01

    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

  16. Evolution of single-particle structure of silicon isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Bespalova, O.V.; Klimochkina, A.A.; Spasskaya, T.I.; Tretyakova, T.Yu. [Lomonosov Moscow State University, Skobeltsyn Institute of Nuclear Physics, Moscow (Russian Federation); Fedorov, N.A.; Markova, M.L. [Lomonosov Moscow State University, Faculty of Physics, Moscow (Russian Federation)

    2018-01-15

    New data on proton and neutron single-particle energies E{sub nlj} of Si isotopes with neutron number N from 12 to 28 as well as occupation probabilities N{sub nlj} of single-particle states of stable isotopes {sup 28,30}Si near the Fermi energy were obtained by the joint evaluation of the stripping and pick-up reaction data and excited state decay schemes of neighboring nuclei. The evaluated data indicate the following features of single-particle structure evolution: persistence of Z = 14 subshell closure with N increase, the new magicity of the number N = 16, and the conservation of the magic properties of the number N = 20 in Si isotopic chain. The features were described by the dispersive optical model. The calculation also predicts the weakening of N = 28 shell closure and demonstrates evolution of a bubble-like structure of the proton density distributions in neutron-rich Si isotopes. (orig.)

  17. Isotope effects in the evaporation of water: a status report of the Craig-Gordon model.

    Science.gov (United States)

    Horita, Juske; Rozanski, Kazimierz; Cohen, Shabtai

    2008-03-01

    The Craig-Gordon model (C-G model) [H. Craig, L.I. Gordon. Deuterium and oxygen 18 variations in the ocean and the marine atmosphere. In Stable Isotopes in Oceanographic Studies and Paleotemperatures, E. Tongiorgi (Ed.), pp. 9-130, Laboratorio di Geologia Nucleare, Pisa (1965).] has been synonymous with the isotope effects associated with the evaporation of water from surface waters, soils, and vegetations, which in turn constitutes a critical component of the global water cycle. On the occasion of the four decades of its successful applications to isotope geochemistry and hydrology, an attempt is made to: (a) examine its physical background within the framework of modern evaporation models, (b) evaluate our current knowledge of the environmental parameters of the C-G model, and (c) comment on a general strategy for the use of these parameters in field applications. Despite its simplistic representation of evaporation processes at the water-air interface, the C-G model appears to be adequate to provide the isotopic composition of the evaporation flux. This is largely due to its nature for representing isotopic compositions (a ratio of two fluxes of different isotopic water molecules) under the same environmental conditions. Among many environmental parameters that are included in the C-G model, accurate description and calculations are still problematic of the kinetic isotope effects that occur in a diffusion-dominated thin layer of air next to the water-air interface. In field applications, it is of importance to accurately evaluate several environmental parameters, particularly the relative humidity and isotopic compositions of the 'free-atmosphere', for a system under investigation over a given time-scale of interest (e.g., hourly to daily to seasonally). With a growing interest in the studies of water cycles of different spatial and temporal scales, including paleoclimate and water resource studies, the importance and utility of the C-G model is also likely to

  18. Accurate Predictions of Mean Geomagnetic Dipole Excursion and Reversal Frequencies, Mean Paleomagnetic Field Intensity, and the Radius of Earth's Core Using McLeod's Rule

    Science.gov (United States)

    Voorhies, Coerte V.; Conrad, Joy

    1996-01-01

    The geomagnetic spatial power spectrum R(sub n)(r) is the mean square magnetic induction represented by degree n spherical harmonic coefficients of the internal scalar potential averaged over the geocentric sphere of radius r. McLeod's Rule for the magnetic field generated by Earth's core geodynamo says that the expected core surface power spectrum (R(sub nc)(c)) is inversely proportional to (2n + 1) for 1 less than n less than or equal to N(sub E). McLeod's Rule is verified by locating Earth's core with main field models of Magsat data; the estimated core radius of 3485 kn is close to the seismologic value for c of 3480 km. McLeod's Rule and similar forms are then calibrated with the model values of R(sub n) for 3 less than or = n less than or = 12. Extrapolation to the degree 1 dipole predicts the expectation value of Earth's dipole moment to be about 5.89 x 10(exp 22) Am(exp 2)rms (74.5% of the 1980 value) and the expected geomagnetic intensity to be about 35.6 (mu)T rms at Earth's surface. Archeo- and paleomagnetic field intensity data show these and related predictions to be reasonably accurate. The probability distribution chi(exp 2) with 2n+1 degrees of freedom is assigned to (2n + 1)R(sub nc)/(R(sub nc). Extending this to the dipole implies that an exceptionally weak absolute dipole moment (less than or = 20% of the 1980 value) will exist during 2.5% of geologic time. The mean duration for such major geomagnetic dipole power excursions, one quarter of which feature durable axial dipole reversal, is estimated from the modern dipole power time-scale and the statistical model of excursions. The resulting mean excursion duration of 2767 years forces us to predict an average of 9.04 excursions per million years, 2.26 axial dipole reversals per million years, and a mean reversal duration of 5533 years. Paleomagnetic data show these predictions to be quite accurate. McLeod's Rule led to accurate predictions of Earth's core radius, mean paleomagnetic field

  19. Seeking excellence: An evaluation of 235 international laboratories conducting water isotope analyses by isotope-ratio and laser-absorption spectrometry.

    Science.gov (United States)

    Wassenaar, L I; Terzer-Wassmuth, S; Douence, C; Araguas-Araguas, L; Aggarwal, P K; Coplen, T B

    2018-03-15

    Water stable isotope ratios (δ 2 H and δ 18 O values) are widely used tracers in environmental studies; hence, accurate and precise assays are required for providing sound scientific information. We tested the analytical performance of 235 international laboratories conducting water isotope analyses using dual-inlet and continuous-flow isotope ratio mass spectrometers and laser spectrometers through a water isotope inter-comparison test. Eight test water samples were distributed by the IAEA to international stable isotope laboratories. These consisted of a core set of five samples spanning the common δ-range of natural waters, and three optional samples (highly depleted, enriched, and saline). The fifth core sample contained unrevealed trace methanol to assess analyst vigilance to the impact of organic contamination on water isotopic measurements made by all instrument technologies. For the core and optional samples ~73 % of laboratories gave acceptable results within 0.2 ‰ and 1.5 ‰ of the reference values for δ 18 O and δ 2 H, respectively; ~27 % produced unacceptable results. Top performance for δ 18 O values was dominated by dual-inlet IRMS laboratories; top performance for δ 2 H values was led by laser spectrometer laboratories. Continuous-flow instruments yielded comparatively intermediate results. Trace methanol contamination of water resulted in extreme outlier δ-values for laser instruments, but also affected reactor-based continuous-flow IRMS systems; however, dual-inlet IRMS δ-values were unaffected. Analysis of the laboratory results and their metadata suggested inaccurate or imprecise performance stemmed mainly from skill- and knowledge-based errors including: calculation mistakes, inappropriate or compromised laboratory calibration standards, poorly performing instrumentation, lack of vigilance to contamination, or inattention to unreasonable isotopic outcomes. To counteract common errors, we recommend that laboratories include 1-2 'known

  20. Seeking excellence: An evaluation of 235 international laboratories conducting water isotope analyses by isotope-ratio and laser-absorption spectrometry

    Science.gov (United States)

    Wassenaar, L. I.; Terzer-Wassmuth, S.; Douence, C.; Araguas-Araguas, L.; Aggarwal, P. K.; Coplen, Tyler B.

    2018-01-01

    RationaleWater stable isotope ratios (δ2H and δ18O values) are widely used tracers in environmental studies; hence, accurate and precise assays are required for providing sound scientific information. We tested the analytical performance of 235 international laboratories conducting water isotope analyses using dual-inlet and continuous-flow isotope ratio mass spectrometers and laser spectrometers through a water isotope inter-comparison test.MethodsEight test water samples were distributed by the IAEA to international stable isotope laboratories. These consisted of a core set of five samples spanning the common δ-range of natural waters, and three optional samples (highly depleted, enriched, and saline). The fifth core sample contained unrevealed trace methanol to assess analyst vigilance to the impact of organic contamination on water isotopic measurements made by all instrument technologies.ResultsFor the core and optional samples ~73 % of laboratories gave acceptable results within 0.2 ‰ and 1.5 ‰ of the reference values for δ18O and δ2H, respectively; ~27 % produced unacceptable results. Top performance for δ18O values was dominated by dual-inlet IRMS laboratories; top performance for δ2H values was led by laser spectrometer laboratories. Continuous-flow instruments yielded comparatively intermediate results. Trace methanol contamination of water resulted in extreme outlier δ-values for laser instruments, but also affected reactor-based continuous-flow IRMS systems; however, dual-inlet IRMS δ-values were unaffected.ConclusionsAnalysis of the laboratory results and their metadata suggested inaccurate or imprecise performance stemmed mainly from skill- and knowledge-based errors including: calculation mistakes, inappropriate or compromised laboratory calibration standards, poorly performing instrumentation, lack of vigilance to contamination, or inattention to unreasonable isotopic outcomes. To counteract common errors, we recommend that

  1. Automated Sample Preparation for Radiogenic and Non-Traditional Metal Isotopes: Removing an Analytical Barrier for High Sample Throughput

    Science.gov (United States)

    Field, M. Paul; Romaniello, Stephen; Gordon, Gwyneth W.; Anbar, Ariel D.; Herrmann, Achim; Martinez-Boti, Miguel A.; Anagnostou, Eleni; Foster, Gavin L.

    2014-05-01

    MC-ICP-MS has dramatically improved the analytical throughput for high-precision radiogenic and non-traditional isotope ratio measurements, compared to TIMS. The generation of large data sets, however, remains hampered by tedious manual drip chromatography required for sample purification. A new, automated chromatography system reduces the laboratory bottle neck and expands the utility of high-precision isotope analyses in applications where large data sets are required: geochemistry, forensic anthropology, nuclear forensics, medical research and food authentication. We have developed protocols to automate ion exchange purification for several isotopic systems (B, Ca, Fe, Cu, Zn, Sr, Cd, Pb and U) using the new prepFAST-MC™ (ESI, Nebraska, Omaha). The system is not only inert (all-flouropolymer flow paths), but is also very flexible and can easily facilitate different resins, samples, and reagent types. When programmed, precise and accurate user defined volumes and flow rates are implemented to automatically load samples, wash the column, condition the column and elute fractions. Unattended, the automated, low-pressure ion exchange chromatography system can process up to 60 samples overnight. Excellent reproducibility, reliability, recovery, with low blank and carry over for samples in a variety of different matrices, have been demonstrated to give accurate and precise isotopic ratios within analytical error for several isotopic systems (B, Ca, Fe, Cu, Zn, Sr, Cd, Pb and U). This illustrates the potential of the new prepFAST-MC™ (ESI, Nebraska, Omaha) as a powerful tool in radiogenic and non-traditional isotope research.

  2. Cryogenic Calcite: A Morphologic and Isotopic Analog to the ALH84001 Carbonates

    Science.gov (United States)

    Niles, P. B.; Leshin, L. A.; Socki, R. A.; Guan, Y.; Ming, D. W.; Gibson, E. K.

    2004-01-01

    Martian meteorite ALH84001 carbonates preserve large and variable microscale isotopic compositions, which in some way reflect their formation environment. These measurements show large variations (>20%) in the carbon and oxygen isotopic compositions of the carbonates on a 10-20 micron scale that are correlated with chemical composition. However, the utilization of these data sets for interpreting the formation conditions of the carbonates is complex due to lack of suitable terrestrial analogs and the difficulty of modeling under non-equilibrium conditions. Thus, the mechanisms and processes are largely unknown that create and preserve large microscale isotopic variations in carbonate minerals. Experimental tests of the possible environments and mechanisms that lead to large microscale isotopic variations can help address these concerns. One possible mechanism for creating large carbon isotopic variations in carbonates involves the freezing of water. Carbonates precipitate during extensive CO2 degassing that occurs during the freezing process as the fluid s decreasing volume drives CO2 out. This rapid CO2 degassing results in a kinetic isotopic fractionation where the CO2 gas has a much lighter isotopic composition causing an enrichment of 13C in the remaining dissolved bicarbonate. This study seeks to determine the suitability of cryogenically formed carbonates as analogs to ALH84001 carbonates. Specifically, our objective is to determine how accurately models using equilibrium fractionation factors approximate the isotopic compositions of cryogenically precipitated carbonates. This includes determining the accuracy of applying equilibrium fractionation factors during a kinetic process, and determining how isotopic variations in the fluid are preserved in microscale variations in the precipitated carbonates.

  3. Simultaneous analysis of (13)C-glutathione as its dimeric form GSSG and its precursor [1-(13)C]glycine using liquid chromatography/isotope ratio mass spectrometry

    NARCIS (Netherlands)

    Schierbeek, Henk; Rook, Denise; te Braake, Frans W. J.; Dorst, Kristien Y.; Voortman, Gardi; Godin, Jean-Philippe; Fay, Laurent-Bernard; van Goudoever, Johannes B.

    2009-01-01

    Determination of glutathione kinetics using stable isotopes requires accurate measurement of the tracers and tracees. Previously, the precursor and synthesized product were measured with two separate techniques, liquid chromatography/isotope ratio mass spectrometry (LC/IRMS) and gas

  4. A simple, fast, and accurate thermodynamic-based approach for transfer and prediction of gas chromatography retention times between columns and instruments Part III: Retention time prediction on target column.

    Science.gov (United States)

    Hou, Siyuan; Stevenson, Keisean A J M; Harynuk, James J

    2018-03-27

    This is the third part of a three-part series of papers. In Part I, we presented a method for determining the actual effective geometry of a reference column as well as the thermodynamic-based parameters of a set of probe compounds in an in-house mixture. Part II introduced an approach for estimating the actual effective geometry of a target column by collecting retention data of the same mixture of probe compounds on the target column and using their thermodynamic parameters, acquired on the reference column, as a bridge between both systems. Part III, presented here, demonstrates the retention time transfer and prediction from the reference column to the target column using experimental data for a separate mixture of compounds. To predict the retention time of a new compound, we first estimate its thermodynamic-based parameters on the reference column (using geometric parameters determined previously). The compound's retention time on a second column (of previously determined geometry) is then predicted. The models and the associated optimization algorithms were tested using simulated and experimental data. The accuracy of predicted retention times shows that the proposed approach is simple, fast, and accurate for retention time transfer and prediction between gas chromatography columns. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Natural isotope correction of MS/MS measurements for metabolomics and (13)C fluxomics.

    Science.gov (United States)

    Niedenführ, Sebastian; ten Pierick, Angela; van Dam, Patricia T N; Suarez-Mendez, Camilo A; Nöh, Katharina; Wahl, S Aljoscha

    2016-05-01

    Fluxomics and metabolomics are crucial tools for metabolic engineering and biomedical analysis to determine the in vivo cellular state. Especially, the application of (13)C isotopes allows comprehensive insights into the functional operation of cellular metabolism. Compared to single MS, tandem mass spectrometry (MS/MS) provides more detailed and accurate measurements of the metabolite enrichment patterns (tandem mass isotopomers), increasing the accuracy of metabolite concentration measurements and metabolic flux estimation. MS-type data from isotope labeling experiments is biased by naturally occurring stable isotopes (C, H, N, O, etc.). In particular, GC-MS(/MS) requires derivatization for the usually non-volatile intracellular metabolites introducing additional natural isotopes leading to measurements that do not directly represent the carbon labeling distribution. To make full use of LC- and GC-MS/MS mass isotopomer measurements, the influence of natural isotopes has to be eliminated (corrected). Our correction approach is analyzed for the two most common applications; (13)C fluxomics and isotope dilution mass spectrometry (IDMS) based metabolomics. Natural isotopes can have an impact on the calculated flux distribution which strongly depends on the substrate labeling and the actual flux distribution. Second, we show that in IDMS based metabolomics natural isotopes lead to underestimated concentrations that can and should be corrected with a nonlinear calibration. Our simulations indicate that the correction for natural abundance in isotope based fluxomics and quantitative metabolomics is essential for correct data interpretation. © 2015 Wiley Periodicals, Inc.

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

    DEFF Research Database (Denmark)

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

    2002-01-01

    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. H...

  7. The molecular mechanism of Mo isotope fractionation during adsorption to birnessite

    Science.gov (United States)

    Wasylenki, L.E.; Weeks, C.L.; Bargar, J.R.; Spiro, T.G.; Hein, J.R.; Anbar, A.D.

    2011-01-01

    Fractionation of Mo isotopes during adsorption to manganese oxides is a primary control on the global ocean Mo isotope budget. Previous attempts to explain what drives the surprisingly large isotope effect ??97/95Modissolved-??97/95Moadsorbed=1.8??? have not successfully resolved the fractionation mechanism. New evidence from extended X-ray absorption fine structure analysis and density functional theory suggests that Mo forms a polymolybdate complex on the surfaces of experimental and natural samples. Mo in this polynuclear structure is in distorted octahedral coordination, while Mo remaining in solution is predominantly in tetrahedral coordination as MoO42- Our results indicate that the difference in coordination environment between dissolved Mo and adsorbed Mo is the cause of isotope fractionation. The molecular mechanism of metal isotope fractionation in this system should enable us to explain and possibly predict metal isotope effects in other systems where transition metals adsorb to mineral surfaces. ?? 2011 Elsevier Ltd.

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

    International Nuclear Information System (INIS)

    Isbarn, Hendrik; Karakiewicz, Pierre I.; Vogel, Susanne

    2010-01-01

    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.

  9. Properties of Fe, Ni and Zn isotope chains near the drip-line

    International Nuclear Information System (INIS)

    Tarasov, V.N.; Tarasov, D.V.; Kuprikov, V.I.; Gridnev, K.A.; Gridnev, D.K.; Gridnev, K.A.; Gridnev, D.K.; Kartavenko, V.G.; Greiner, W.; Kartavenko, V.G.

    2007-01-01

    The location of proton and neutron drip-lines and the characteristics of the neutron-deficient and the neutron-rich isotopes Fe, Ni and Zn on the basis of Hartree-Fock method with Skyrme forces (Ska, SkM * , Sly4) taking into account deformation was investigated. The calculations predict a big jump of deformation parameter up to β ∼ 0.4 for Ni isotopes in the neighborhood of N ∼ 62. The manifestation of magic numbers for isotopes 48 Ni, 56 Ni, 78 Ni and also for the stable isotope in the respect to neutron emission 110 Ni which is situated beyond the neutron drip-line is discussed

  10. Impact of isotopic disorders on thermal transport properties of nanotubes and nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Tao [State Key Laboratory for Turbulence and Complex Systems, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); Kang, Wei [HEDPS, Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871 (China); Wang, Jianxiang, E-mail: jxwang@pku.edu.cn [State Key Laboratory for Turbulence and Complex Systems, Department of Mechanics and Engineering Science, College of Engineering, Peking University, Beijing 100871 (China); HEDPS, Center for Applied Physics and Technology, College of Engineering, Peking University, Beijing 100871 (China)

    2015-01-21

    We present a one-dimensional lattice model to describe thermal transport in isotopically doped nanotubes and nanowires. The thermal conductivities thus predicted, as a function of isotopic concentration, agree well with recent experiments and other simulations. Our results display that for any given concentration of isotopic atoms in a lattice without sharp atomic interfaces, the maximum thermal conductivity is attained when isotopic atoms are placed regularly with an equal space, whereas the minimum is achieved when they are randomly inserted with a uniform distribution. Non-uniformity of disorder can further tune the thermal conductivity between the two values. Moreover, the dependence of the thermal conductivity on the nanoscale feature size becomes weak at low temperature when disorder exists. In addition, when self-consistent thermal reservoirs are included to describe diffusive nanomaterials, the thermal conductivities predicted by our model are in line with the results of macroscopic theories with an interfacial effect. Our results suggest that the disorder provides an additional freedom to tune the thermal properties of nanomaterials in many technological applications including nanoelectronics, solid-state lighting, energy conservation, and conversion.

  11. Impact of isotopic disorders on thermal transport properties of nanotubes and nanowires

    International Nuclear Information System (INIS)

    Sun, Tao; Kang, Wei; Wang, Jianxiang

    2015-01-01

    We present a one-dimensional lattice model to describe thermal transport in isotopically doped nanotubes and nanowires. The thermal conductivities thus predicted, as a function of isotopic concentration, agree well with recent experiments and other simulations. Our results display that for any given concentration of isotopic atoms in a lattice without sharp atomic interfaces, the maximum thermal conductivity is attained when isotopic atoms are placed regularly with an equal space, whereas the minimum is achieved when they are randomly inserted with a uniform distribution. Non-uniformity of disorder can further tune the thermal conductivity between the two values. Moreover, the dependence of the thermal conductivity on the nanoscale feature size becomes weak at low temperature when disorder exists. In addition, when self-consistent thermal reservoirs are included to describe diffusive nanomaterials, the thermal conductivities predicted by our model are in line with the results of macroscopic theories with an interfacial effect. Our results suggest that the disorder provides an additional freedom to tune the thermal properties of nanomaterials in many technological applications including nanoelectronics, solid-state lighting, energy conservation, and conversion

  12. Shape transition in the neutron rich sodium isotopes

    International Nuclear Information System (INIS)

    Campi, X.; Flocard, H.; Kerman, A.K.; Koonin, S.; Massachusetts Inst. of Tech., Cambridge

    1975-06-01

    Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1fsub(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

  13. Laser spectroscopy of radioactive barium and strontium isotopes

    International Nuclear Information System (INIS)

    Martin, A.G.

    1986-01-01

    An atomic beam system and a high resolution computer controlled dye laser system were developed to perform isotope shift measurements on accelerator-produced radioactive isotopes. Two different techniques were used to transport the radioactive isotopes to the laser interaction region. The first technique was based on the thermalization and deionization of the nuclear reaction products in a helium buffer gas. The reaction products were subsequently transported in the gas to the laser beam along a capillary tube. This technique suffered from problems with chemical reactions between impurities in the buffer gas and the reaction products and proved to be unsuccessful. The second technique was based on the implantation of the reaction products into a metal lattice. Subsequent heating of the metal lattice released the implanted ions from which an atomic beam was formed. The photon burst technique was used to enable detection of the extremely weak atomic beams formed in this manner. Measurements were performed of the known isotope shifts of radioactive 128 Ba and 126 Ba to test the sensitivity of the system. The previously unmeasured isotope shift of radioactive 82 Sr also was determined, and the result obtained was compared to predictions using the droplet model

  14. Environmental Monitoring of Agro-Ecosystem Using Environmental Isotope Tracer Technology

    International Nuclear Information System (INIS)

    Chung, Byung Yeoup; Kim, Jae Sung; Cho, Jae Young

    2004-10-01

    This report has provided the counterparts the knowledge and skills on the use of environmental isotope tracer technology for obtaining valuable information on agricultural non-point pollution source in agro-ecosystem. The contamination from agricultural watersheds has been brought into attention as a potential contaminant of streams and tributaries, since majority of them caused water quality degradation, eutrophication of reservoir and negative effect on agro-environment. To prevent the contamination from these watersheds, it is necessary to find out the source of the contamination. However, accurate contaminants outflows from various types of non-point sources have not yet been elucidated due to the fact that the extent of non-point source contaminants related to uncontrollable climatic events and irrigation conditions may differ greatly from place to place and year to year. The dominant use of isotopes in environmental ecosystem research in the last few decades has been to trace sources of waters and solutes. The environmental isotope tracer technology using stable isotopes such as oxygen, hydrogen, carbon, nitrogen, and sulfur has extensively been used for tracing the fate of environmental pollutants and for identification of environmental pollutants sources in agro-ecosystems

  15. Electrochemical separation and isotopic determination of thallium at the nanogram level by surface ionisation mass spectrometry

    International Nuclear Information System (INIS)

    Arden, J.W.

    1983-01-01

    A rapid low-blank procedure is described for the co-separation of thallium and lead by sequential cathodic and anodic electrodeposition from natural samples, especially complex natural silicates, for subsequent mass spectrometry. A micro anion-exchange procedure is also described for the separation of thallium and lead. Ion currents of 10 - 10 A can be obtained from 1 ng of thallium. The isotopic composition of 1 ng of thallium can be measured on a Faraday detector with a precision of 0.05-0.1%. The total procedural blank is 3 pg. By using stable isotope dilution, 0.2 ng of thallium can be measured with a precision of 0.6% with only a 2% blank correction. This allows the accurate determination of thallium in natural samples down to concentration levels of about 50 pg g - 1 . The detection limit is 50 fg. This procedure has been applied to meteorites and terrestrial rocks. The stable isotope dilution technique is suitable for geochemical, environmental and toxicological studies requiring a highly sensitive, accurate and precise method for the determination of thallium. (Auth.)

  16. Accurate prediction of stability changes in protein mutants by combining machine learning with structure based computational mutagenesis.

    Science.gov (United States)

    Masso, Majid; Vaisman, Iosif I

    2008-09-15

    Accurate predictive models for the impact of single amino acid substitutions on protein stability provide insight into protein structure and function. Such models are also valuable for the design and engineering of new proteins. Previously described methods have utilized properties of protein sequence or structure to predict the free energy change of mutants due to thermal (DeltaDeltaG) and denaturant (DeltaDeltaG(H2O)) denaturations, as well as mutant thermal stability (DeltaT(m)), through the application of either computational energy-based approaches or machine learning techniques. However, accuracy associated with applying these methods separately is frequently far from optimal. We detail a computational mutagenesis technique based on a four-body, knowledge-based, statistical contact potential. For any mutation due to a single amino acid replacement in a protein, the method provides an empirical normalized measure of the ensuing environmental perturbation occurring at every residue position. A feature vector is generated for the mutant by considering perturbations at the mutated position and it's ordered six nearest neighbors in the 3-dimensional (3D) protein structure. These predictors of stability change are evaluated by applying machine learning tools to large training sets of mutants derived from diverse proteins that have been experimentally studied and described. Predictive models based on our combined approach are either comparable to, or in many cases significantly outperform, previously published results. A web server with supporting documentation is available at http://proteins.gmu.edu/automute.

  17. Plutonium isotopic assay of reprocessing product solutions in the KfK K-edge densitometer

    International Nuclear Information System (INIS)

    Eberle, H.; Ottmar, H.; Matussek, P.

    1985-04-01

    The KfK K-edge densiometer, designed for accurate element concentration measurements using the technique of X-ray absorptiometry at the K absorption edge, provides as an additional option the possibility to determine the isotopic composition of freshly separated plutonium from an gamma-spectrometric analysis of its self-radiation. This report describes the underlying methodology and experimental procedures for the isotopic analysis in the K-edge densitometer. The paper also presents and discusses the experimental results so far obtained from routine measurements on reprocessing product solutions. (orig.)

  18. RARE ISOTOPIC SPECIES OF SULFUR MONOXIDE: THE ROTATIONAL SPECTRUM IN THE THz REGION

    Energy Technology Data Exchange (ETDEWEB)

    Lattanzi, Valerio; Cazzoli, Gabriele; Puzzarini, Cristina, E-mail: lattanzi@mpe.mpg.de [Dipartimento di Chimica “Giacomo Ciamician,” Università di Bologna, Via Selmi 2, I-40126 Bologna (Italy)

    2015-11-01

    Many sulfur-bearing species have been detected in different astronomical environments and have allowed us to derive important information about the chemical and physical composition of interstellar regions. In particular, these species have also been shown to trace and probe hot-core environment time evolution. Among the most prominent sulfur-bearing molecules is SO, the sulfur monoxide radical, one of the more ubiquitous and abundant, which is also observed in its isotopic substituted species such as {sup 34}SO and S{sup 18}O. Due to the importance of this simple diatomic system, and in order to face the challenge of modern radioastronomical facilities, an extension to the THz range of the rare isotopologues of sulfur monoxide has been performed. High-resolution rotational molecular spectroscopy has been employed to extend the available data set of four isotopic species, SO, {sup 34}SO, S{sup 17}O, and S{sup 18}O, up to the 1.5 THz region. The frequency coverage and spectral resolution of our measurements allowed a better constraint of the molecular constants of the four species considered, specifically focusing on the two oxygen-substituted isotopologues. Our measurements were also employed in an isotopically invariant fit including all of the available pure rotational and ro-vibrational transitions for all of the SO isotopologues, thus enabling accurate predictions of the rotational transitions at higher frequencies. We also provide comparisons with recent works performed on the same system, demonstrating the quality of our experiment and the improvement of the data sets for all of the species considered. Transition frequencies for this system can now be used with confidence by the astronomical community well into the THz spectral region.

  19. Integrating stomach content and stable isotope analyses to quantify the diets of pygoscelid penguins.

    Directory of Open Access Journals (Sweden)

    Michael J Polito

    Full Text Available Stomach content analysis (SCA and more recently stable isotope analysis (SIA integrated with isotopic mixing models have become common methods for dietary studies and provide insight into the foraging ecology of seabirds. However, both methods have drawbacks and biases that may result in difficulties in quantifying inter-annual and species-specific differences in diets. We used these two methods to simultaneously quantify the chick-rearing diet of Chinstrap (Pygoscelis antarctica and Gentoo (P. papua penguins and highlight methods of integrating SCA data to increase accuracy of diet composition estimates using SIA. SCA biomass estimates were highly variable and underestimated the importance of soft-bodied prey such as fish. Two-source, isotopic mixing model predictions were less variable and identified inter-annual and species-specific differences in the relative amounts of fish and krill in penguin diets not readily apparent using SCA. In contrast, multi-source isotopic mixing models had difficulty estimating the dietary contribution of fish species occupying similar trophic levels without refinement using SCA-derived otolith data. Overall, our ability to track inter-annual and species-specific differences in penguin diets using SIA was enhanced by integrating SCA data to isotopic mixing modes in three ways: 1 selecting appropriate prey sources, 2 weighting combinations of isotopically similar prey in two-source mixing models and 3 refining predicted contributions of isotopically similar prey in multi-source models.

  20. Application of the isotopic index in isotope geochemical investigation

    International Nuclear Information System (INIS)

    Schuetze, H.

    1982-06-01

    A method is described which allows to calculate approximately isotope exchange equilibria between different crystalline silicates. The algorithm uses a newly introduced isotopic index. It is defined using isotopic increments of the variant types of silicatic bonds. This isotopic index gives a quantitative measure of the ability to enrich 18 O or 30 Si, respectively. The dependence of isotopic fractionations on temperature can be calculated approximately by means of the isotopic index, too. On this theoretical base some problems of magmatism and two varieties of an isotope geochemical model of the evolution of the Earth's crust are treated. Finally, the possibility is demonstrated to give prognostic statements about the likelihood of ore bearing of different granites. (author)

  1. The isotopic contamination in electromagnetic isotope separators; La contagion isotopique dans les separateurs electromagnetiques d'isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Cassignol, Ch [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    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

  2. Effect of baking and fermentation on the stable carbon and nitrogen isotope ratios of grain-based food.

    Science.gov (United States)

    Bostic, Joshua N; Palafox, Sherilyn J; Rottmueller, Marina E; Jahren, A Hope

    2015-05-30

    Isotope ratio mass spectrometry (IRMS) is used extensively to reconstruct general attributes of prehistoric and modern diets in both humans and animals. In order to apply these methods to the accurate determination of specific intakes of foods/nutrients of interest, the isotopic signature of individually consumed foods must be constrained. For example, 86% of the calories consumed in the USA are derived from processed and prepared foods, but the relationship between the stable isotope composition of raw ingredients and the resulting products has not been characterized. To examine the effect of common cooking techniques on the stable isotope composition of grain-based food items, we prepared yeast buns and sugar cookies from standardized recipes and measured bulk δ(13) C and δ(15) N values of samples collected throughout a 75 min fermentation process (buns) and before and after baking at 190°C (buns and cookies). Simple isotope mixing models were used to determine if the isotopic signatures of 13 multi-ingredient foods could be estimated from the isotopic signatures of their constituent raw ingredients. No variations in δ(13) C or δ(15) N values were detected between pre- and post-baked yeast buns (pre: -24.78‰/2.61‰, post: -24.75‰/2.74‰), beet-sugar cookies (pre: -24.48‰/3.84‰, post: -24.47‰/3.57‰), and cane-sugar cookies (pre: -19.07‰/2.97‰, post: -19.02‰/3.21‰), or throughout a 75 min fermentation process in yeast buns. Using isotopic mass balance equations, the δ(13) C/δ(15) N values of multi-ingredient foods were estimated from the isotopic composition of constituent raw ingredients to within 0.14 ± 0.13‰/0.24 ± 0.17‰ for gravimetrically measured recipes and 0.40 ± 0.38‰/0.58 ± 0.53‰ for volumetrically measured recipes. Two common food preparation techniques, baking and fermentation, do not substantially affect the carbon or nitrogen isotopic signature of grain-based foods. Mass-balance equations can be used to

  3. Isotopically modified compounds

    International Nuclear Information System (INIS)

    Kuruc, J.

    2009-01-01

    In this chapter the nomenclature of isotopically modified compounds in Slovak language is described. This chapter consists of following parts: (1) Isotopically substituted compounds; (2) Specifically isotopically labelled compounds; (3) Selectively isotopically labelled compounds; (4) Non-selectively isotopically labelled compounds; (5) Isotopically deficient compounds.

  4. Combining Mean and Standard Deviation of Hounsfield Unit Measurements from Preoperative CT Allows More Accurate Prediction of Urinary Stone Composition Than Mean Hounsfield Units Alone.

    Science.gov (United States)

    Tailly, Thomas; Larish, Yaniv; Nadeau, Brandon; Violette, Philippe; Glickman, Leonard; Olvera-Posada, Daniel; Alenezi, Husain; Amann, Justin; Denstedt, John; Razvi, Hassan

    2016-04-01

    The mineral composition of a urinary stone may influence its surgical and medical treatment. Previous attempts at identifying stone composition based on mean Hounsfield Units (HUm) have had varied success. We aimed to evaluate the additional use of standard deviation of HU (HUsd) to more accurately predict stone composition. We identified patients from two centers who had undergone urinary stone treatment between 2006 and 2013 and had mineral stone analysis and a computed tomography (CT) available. HUm and HUsd of the stones were compared with ANOVA. Receiver operative characteristic analysis with area under the curve (AUC), Youden index, and likelihood ratio calculations were performed. Data were available for 466 patients. The major components were calcium oxalate monohydrate (COM), uric acid, hydroxyapatite, struvite, brushite, cystine, and CO dihydrate (COD) in 41.4%, 19.3%, 12.4%, 7.5%, 5.8%, 5.4%, and 4.7% of patients, respectively. The HUm of UA and Br was significantly lower and higher than the HUm of any other stone type, respectively. HUm and HUsd were most accurate in predicting uric acid with an AUC of 0.969 and 0.851, respectively. The combined use of HUm and HUsd resulted in increased positive predictive value and higher likelihood ratios for identifying a stone's mineral composition for all stone types but COM. To the best of our knowledge, this is the first report of CT data aiding in the prediction of brushite stone composition. Both HUm and HUsd can help predict stone composition and their combined use results in higher likelihood ratios influencing probability.

  5. Dynamics of Flexible MLI-type Debris for Accurate Orbit Prediction

    Science.gov (United States)

    2014-09-01

    debris for accurate propagation under perturbations”, in Proceedings of 65th International Astronautical Congress (IAC 2014), Toronto, Canada , 2014...Surveillance Network ( SSN ) was able to detect more than 900 pieces of debris that were at risk to damage operational spacecraft. In February 10, 2009...created two large debris clouds and the SSN reported that 382 pieces of debris from Iridium 33 and 893 pieces from Cosmos 2251 were created, and

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

    Science.gov (United States)

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-02-24

    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.

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

    Directory of Open Access Journals (Sweden)

    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.

  8. Water isotope systematics: Improving our palaeoclimate interpretations

    Science.gov (United States)

    Jones, M. D.; Dee, S.; Anderson, L.; Baker, A.; Bowen, G.; Noone, D.

    2016-01-01

    The stable isotopes of oxygen and hydrogen, measured in a variety of archives, are widely used proxies in Quaternary Science. Understanding the processes that control δ18O change have long been a focus of research (e.g. Shackleton and Opdyke, 1973; Talbot, 1990 ; Leng, 2006). Both the dynamics of water isotope cycling and the appropriate interpretation of geological water-isotope proxy time series remain subjects of active research and debate. It is clear that achieving a complete understanding of the isotope systematics for any given archive type, and ideally each individual archive, is vital if these palaeo-data are to be used to their full potential, including comparison with climate model experiments of the past. Combining information from modern monitoring and process studies, climate models, and proxy data is crucial for improving our statistical constraints on reconstructions of past climate variability.As climate models increasingly incorporate stable water isotope physics, this common language should aid quantitative comparisons between proxy data and climate model output. Water-isotope palaeoclimate data provide crucial metrics for validating GCMs, whereas GCMs provide a tool for exploring the climate variability dominating signals in the proxy data. Several of the studies in this set of papers highlight how collaborations between palaeoclimate experimentalists and modelers may serve to expand the usefulness of palaeoclimate data for climate prediction in future work.This collection of papers follows the session on Water Isotope Systematics held at the 2013 AGU Fall Meeting in San Francisco. Papers in that session, the breadth of which are represented here, discussed such issues as; understanding sub-GNIP scale (Global Network for Isotopes in Precipitation, (IAEA/WMO, 2006)) variability in isotopes in precipitation from different regions, detailed examination of the transfer of isotope signals from precipitation to geological archives, and the

  9. A New Method to Quantify the Isotopic Signature of Leaf Transpiration: Implications for Landscape-Scale Evapotranspiration Partitioning Studies

    Science.gov (United States)

    Wang, L.; Good, S. P.; Caylor, K. K.

    2010-12-01

    Characterizing the constituent components of evapotranspiration is crucial to better understand ecosystem-level water budgets and water use dynamics. Isotope based evapotranspiration partitioning methods are promising but their utility lies in the accurate estimation of the isotopic composition of underlying transpiration and evaporation. Here we report a new method to quantify the isotopic signature of leaf transpiration under field conditions. This method utilizes a commercially available laser-based isotope analyzer and a transparent leaf chamber, modified from Licor conifer leaf chamber. The method is based on the water mass balance in ambient air and leaf transpired air. We verified the method using “artificial leaves” and glassline extracted samples. The method provides a new and direct way to estimate leaf transpiration isotopic signatures and it has wide applications in ecology, hydrology and plant physiology.

  10. Evaluating the reliability of uranium concentration and isotope ratio measurements via an interlaboratory comparison program

    International Nuclear Information System (INIS)

    Oliveira Junior, Olivio Pereira de; Oliveira, Inez Cristina de; Pereira, Marcia Regina; Tanabe, Eduardo

    2009-01-01

    The nuclear fuel cycle is a strategic area for the Brazilian development because it is associated with the generation of electricity needed to boost the country economy. Uranium is one the chemical elements in this cycle and its concentration and isotope composition must be accurately known. In this present work, the reliability of the uranium concentration and isotope ratio measurements carried out at the CTMSP analytical laboratories is evaluated by the results obtained in an international interlaboratory comparison program. (author)

  11. Measurements of the isotopic composition of galactic cosmic rays

    International Nuclear Information System (INIS)

    Herrstroem, N.Y.

    1985-01-01

    The galactic cosmic-ray boron and carbon isotopic composition has been measured. The boron measurement is the first ever made in nuclear emulsion. The carbon measurement has substantially improved the statistical assuracy in the determination of the 13 C abundance as compared to an earlier measurement using the same technique. Mass-spectra of cosmic-ray carbon and oxygen in different zenith angle intervals have been compared with calculated spectra. The method makes it possible to study experimentally the atmospheric influence on the primary cosmic-ray isotopic composition. Photometric measurements on fragments from oxygen-induced interactions in nuclear emulsion have been made. Accurate charge assignments have been made on all heavy fragments which has made it possible to study the interaction exclusively event-by-event. Measurements on the isotopic composition of primary cosmic-ray neom have been made. The data are from the Danish-French instrument on the HEAO-3 satellite. The rigidity dependent filtering of the cosmic rays by the Earth's magnetic field has been used. The energy dependence of the 22 Ne/ 20 Ne-ratio and its astrophysical implications are discussed. (Author)

  12. How accurate is anatomic limb alignment in predicting mechanical limb alignment after total knee arthroplasty?

    Science.gov (United States)

    Lee, Seung Ah; Choi, Sang-Hee; Chang, Moon Jong

    2015-10-27

    Anatomic limb alignment often differs from mechanical limb alignment after total knee arthroplasty (TKA). We sought to assess the accuracy, specificity, and sensitivity for each of three commonly used ranges for anatomic limb alignment (3-9°, 5-10° and 2-10°) in predicting an acceptable range (neutral ± 3°) for mechanical limb alignment after TKA. We also assessed whether the accuracy of anatomic limb alignment was affected by anatomic variation. This retrospective study included 314 primary TKAs. The alignment of the limb was measured with both anatomic and mechanical methods of measurement. We also measured anatomic variation, including the femoral bowing angle, tibial bowing angle, and neck-shaft angle of the femur. All angles were measured on the same full-length standing anteroposterior radiographs. The accuracy, specificity, and sensitivity for each range of anatomic limb alignment were calculated and compared using mechanical limb alignment as the reference standard. The associations between the accuracy of anatomic limb alignment and anatomic variation were also determined. The range of 2-10° for anatomic limb alignment showed the highest accuracy, but it was only 73 % (3-9°, 65 %; 5-10°, 67 %). The specificity of the 2-10° range was 81 %, which was higher than that of the other ranges (3-9°, 69 %; 5-10°, 67 %). However, the sensitivity of the 2-10° range to predict varus malalignment was only 16 % (3-9°, 35 %; 5-10°, 68 %). In addition, the sensitivity of the 2-10° range to predict valgus malalignment was only 43 % (3-9°, 71 %; 5-10°, 43 %). The accuracy of anatomical limb alignment was lower for knees with greater femoral (odds ratio = 1.2) and tibial (odds ratio = 1.2) bowing. Anatomic limb alignment did not accurately predict mechanical limb alignment after TKA, and its accuracy was affected by anatomic variation. Thus, alignment after TKA should be assessed by measuring mechanical alignment rather than anatomic

  13. The Alaska Water Isotope Network (AKWIN): Precipitation, lake, river and stream dynamics

    Science.gov (United States)

    Rogers, M.; Welker, J. M.; Toohey, R.

    2011-12-01

    The hydrologic cycle is central to the structure and function of northern landscapes. The movement of water creates interactions between terrestrial, aquatic, marine and atmospheric processes. Understanding the processes and the spatial patterns that govern the isotopic (δ18O & δD) characteristics of the hydrologic cycle is especially important today as: a) modern climate/weather-isotope relations allow for more accurate interpretation of climate proxies and the calibration of atmospheric models, b) water isotopes facilitate understanding the role of storm tracks in regulating precipitation isotopic variability, c) water isotopes allow for estimates of glacial melt water inputs into aquatic systems, d) water isotopes allow for quantification of surface and groundwater interactions, e) water isotopes allow for quantification of permafrost meltwater use by plant communities, f) water isotopes aid in migratory bird forensics, g) water isotopes are critical to estimating field metabolic rates, h) water isotopes allow for crop and diet forensics and i) water isotopes can provide insight into evaporation and transpiration processes. As part of a new NSF MRI project at the Environment and Natural Resources Institute (ENRI) at the University of Alaska Anchorage and as an extension of the US Network for Isotopes in Precipitation (USNIP); we are forming AKWIN. The network will utilize long-term weekly sampling at Denali National Park and Caribou Poker Creek Watershed (USNIP sites-1989 to present), regular sampling across Alaska involving land management agencies (USGS, NPS, USFWS, EPA), educators, volunteers and citizen scientists, UA extended campuses, individual research projects, opportunistic sampling and published data to construct isoscapes and time series databases and information packages. We will be using a suite of spatial and temporal analysis methods to characterize water isotopes across Alaska and will provide web portals for data products. Our network is

  14. Nuclear charge radii of light isotopes based on frequency comb measurements

    Energy Technology Data Exchange (ETDEWEB)

    Zakova, Monika

    2010-02-11

    Optical frequency comb technology has been used in this work for the first time to investigate the nuclear structure of light radioactive isotopes. Therefore, three laser systems were stabilized with different techniques to accurately known optical frequencies and used in two specialized experiments. Absolute transition frequency measurements of lithium and beryllium isotopes were performed with accuracy on the order of 10{sup -10}. Such a high accuracy is required for the light elements since the nuclear volume effect has only a 10{sup -9} contribution to the total transition frequency. For beryllium, the isotope shift was determined with an accuracy that is sufficient to extract information about the proton distribution inside the nucleus. A Doppler-free two-photon spectroscopy on the stable lithium isotopes {sup 6,7}Li was performed in order to determine the absolute frequency of the 2S {yields} 3S transition. The achieved relative accuracy of 2 x 10{sup -10} is improved by one order of magnitude compared to previous measurements. The results provide an opportunity to determine the nuclear charge radius of the stable and short-lived isotopes in a pure optical way but this requires an improvement of the theoretical calculations by two orders of magnitude. The second experiment presented here was performed at ISOLDE/CERN, where the absolute transition frequencies of the D{sub 1} and D{sub 2} lines in beryllium ions for the isotopes {sup 7,9,10,11}Be were measured with an accuracy of about 1 MHz. Therefore, an advanced collinear laser spectroscopy technique involving two counter-propagating frequency-stabilized laser beams with a known absolute frequency was developed. The extracted isotope shifts were combined with recent accurate mass shift calculations and the root-mean square nuclear charge radii of {sup 7,10}Be and the one-neutron halo nucleus {sup 11}Be were determined. Obtained charge radii are decreasing from {sup 7}Be to {sup 10}Be and increasing again for

  15. Predicting hydrocarbon potential of an earth formation underlying water

    International Nuclear Information System (INIS)

    Damaison, G.J.; Kaplan, I.R.

    1981-01-01

    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)

  16. A demonstration of the 'isotope wind tunnel principle' in JET and its use in predicting reactor performance

    International Nuclear Information System (INIS)

    Cordey, J.; Alper, B.; Budny, R.

    2000-01-01

    ELMy H-mode pulses have been obtained with different hydrogenic isotopes (H and D) but having the same profiles of the dimensionless parameters ρ*, β*, ν* and q, to test whether the confinement scale invariance principle is valid in a tokamak. The fact that the confinement times, the ELM and sawtooth frequencies in the two pulses all scale as expected suggests that the invariance principle is satisfied through the plasma radial extent, in spite of the differing physical processes taking place in the plasma centre, core and edge regions. An application of this 'isotope windtunnel technique' to predicting D-T performance of next step devices is discussed. In tokamak discharges, such as the steady state ELMy H-mode, the physical processes change dramatically as one moves out in minor radius. In the central region the temperature gradient is controlled by MHD modes (sawteeth), whilst outside in what is known as the core confinement region the transport is thought to be due to small scale Larmor radius (r i ) size turbulence, such as that caused by the ion temperature gradient instability. Finally in the edge region the transport is almost neoclassical with intermittent MHD events (ELMs) controlling the steepness of the gradients in this region. From theoretical analysis, in particular the confinement scale invariance principle, it should be possible to describe the transport properties in all three regions in terms of the profiles of the basic dimensionless plasma physics parameters ρ*(∝(MT) 1/2 /aB), β(∝ nT/B 2 ), ν* (∝ na/T 2 ) and q (∝Bκ/Rj). The thermal diffusivity should have the form χ ∝ Ba 2 /M F(ρ*, β, ν*, q, ...) where the form of the function F will be different in each of the three regions. One method of checking whether the invariance principle is correct is to complete wind tunnel or identity experiments on different tokamaks. This involves setting up discharges on different tokamaks with the same profiles of ρ*, β, ν* and q and

  17. Application of the mass spectrometry-isotope dilution technique for the determination of uranium contents in rocks

    International Nuclear Information System (INIS)

    Kakazu, M.H.; Iyer, S.S.

    1980-01-01

    Application of the spectrometric isotope dilution technique for the accurate determination of parts per million range of uranium in rock samples is described. The various aspects of the method like sample dissolution, ion exchange separation, mass spectrometric procedures are discussed. A single filament ionization source was employed for the isotope analysis. A carbon reduction method was used to reduce uranium oxide ions to uranium metal ions. The tracer solution for isotope dilution was prepared from National Bureau of Standards uranium isotopic Standard NBS U-970. Uranium contents are meassured for nine rock samples and the values obtained are compared with the uranium values measured by others workers. Errors caused in the uranium determination due to sample splitting problems as well as the incomplete acid digestion of the samples are discussed. (Author) [pt

  18. Skin Dose Equivalent Measurement from Neutron-Deficient Isotopes

    International Nuclear Information System (INIS)

    Hsu, Hsiao-Hua; Costigan, Steve A.; Romero, Leonard L.; Whicker, Jeffrey J.

    1997-12-01

    Neutron-deficient-isotopes decay via positron emission and/or electron capture often followed by x-ray, gamma-ray, and 0.511 MeV photons from positron annihilation. For cases of significant area and/or personnel contamination with these isotopes, determination of skin dose equivalent (SDE) is required by 10CFR835. For assessment of SDE, we evaluated the MICROSPEC-2(TM) system manufactured by Bubble Technology Industries of Canada which uses three different probes for dose measurement. We used two probes: (1) the X-probe which measures lower energy (4 - 120 keV) photon energy distributions and determines deep dose equivalent, SDE and dose equivalent to eyes, and (2) the B-probe which measures electron (positron) energy distributions, and determines skin dose equivalent. Also, the measured photon and beta spectra can be used to identify radioactive isotopes in the contaminated area. Measurements with several neutron-deficient sources showed that this system provided reasonably accurate SDE rate measurements when compared with calculated benchmark SDE rates with an average percent difference of 40%. Variations were expected because of differences between the assumed geometries used by MlCROSPEC-2 and the calculations when compared to the measurement conditions

  19. Inverse methods for estimating primary input signals from time-averaged isotope profiles

    Science.gov (United States)

    Passey, Benjamin H.; Cerling, Thure E.; Schuster, Gerard T.; Robinson, Todd F.; Roeder, Beverly L.; Krueger, Stephen K.

    2005-08-01

    Mammalian teeth are invaluable archives of ancient seasonality because they record along their growth axes an isotopic record of temporal change in environment, plant diet, and animal behavior. A major problem with the intra-tooth method is that intra-tooth isotope profiles can be extremely time-averaged compared to the actual pattern of isotopic variation experienced by the animal during tooth formation. This time-averaging is a result of the temporal and spatial characteristics of amelogenesis (tooth enamel formation), and also results from laboratory sampling. This paper develops and evaluates an inverse method for reconstructing original input signals from time-averaged intra-tooth isotope profiles. The method requires that the temporal and spatial patterns of amelogenesis are known for the specific tooth and uses a minimum length solution of the linear system Am = d, where d is the measured isotopic profile, A is a matrix describing temporal and spatial averaging during amelogenesis and sampling, and m is the input vector that is sought. Accuracy is dependent on several factors, including the total measurement error and the isotopic structure of the measured profile. The method is shown to accurately reconstruct known input signals for synthetic tooth enamel profiles and the known input signal for a rabbit that underwent controlled dietary changes. Application to carbon isotope profiles of modern hippopotamus canines reveals detailed dietary histories that are not apparent from the measured data alone. Inverse methods show promise as an effective means of dealing with the time-averaging problem in studies of intra-tooth isotopic variation.

  20. Trees, astronomy, ruins and isotopes

    International Nuclear Information System (INIS)

    Thwaites, R.N.

    1985-01-01

    The history of dendrochronology is traced from the discovery of the method to prove astronomic sun-spot cycles to its use in archaeology for dating purposes. The principles and problems of both dendrochronology and radiocarbon 14 C dating are described and the subsequent relationship of the two sciences in aiding the calibration of absolute dating methods using carbon isotopes is explained. The development of graphic calibration, which introduces a seemingly erratic curve, is discussed as regards its validity for accurate dating up to 50 000 years B.P. Whilst dendrochronology continues in other spheres as a science in its own right, the polemics surrounding valid radiocarbon calibration remain

  1. Atom interferometry experiments with lithium. Accurate measurement of the electric polarizability

    International Nuclear Information System (INIS)

    Miffre, A.

    2005-06-01

    Atom interferometers are very sensitive tools to make precise measurements of physical quantities. This study presents a measurement of the static electric polarizability of lithium by atom interferometry. Our result, α = (24.33 ± 0.16)*10 -30 m 3 , improves by a factor 3 the most accurate measurements of this quantity. This work describes the tuning and the operation of a Mach-Zehnder atom interferometer in detail. The two interfering arms are separated by the elastic diffraction of the atomic wave by a laser standing wave, almost resonant with the first resonance transition of lithium atom. A set of experimental techniques, often complicated to implement, is necessary to build the experimental set-up. After a detailed study of the atom source (a supersonic beam of lithium seeded in argon), we present our experimental atom signals which exhibit a very high fringe visibility, up to 84.5 % for first order diffraction. A wide variety of signals has been observed by diffraction of the bosonic isotope at higher diffraction orders and by diffraction of the fermionic less abundant isotope. The quality of these signals is then used to do very accurate phase measurements. A first experiment investigates how the atom interferometer signals are modified by a magnetic field gradient. An absolute measurement of lithium atom electric polarizability is then achieved by applying a static electric field on one of the two interfering arms, separated by only 90 micrometers. The construction of such a capacitor, its alignment in the experimental set-up and its operation are fully detailed.We obtain a very accurate phase measurement of the induced Lo Surdo - Stark phase shift (0.07 % precision). For this first measurement, the final uncertainty on the electric polarizability of lithium is only 0.66 %, and is dominated by the uncertainty on the atom beam mean velocity, so that a further reduction of the uncertainty can be expected. (author)

  2. Masses of exotic calcium isotopes pin down nuclear forces

    CERN Document Server

    Wienholtz, F; Blaum, K; Borgmann, Ch; Breitenfeldt, M; Cakirli, R B; George, S; Herfurth, F; Holt, J D; Kowalska, M; Kreim, S; Lunney, D; Manea, V; Menéndez, J; Neidherr, D; Rosenbusch, M; Schweikhard, L; Schwenk, A; Simonis, J; Stanja, J; Wolf, R N; Zuber, K

    2013-01-01

    The properties of exotic nuclei on the verge of existence play a fundamental part in our understanding of nuclear interactions. Exceedingly neutron-rich nuclei become sensitive to new aspects of nuclear forces. Calcium, with its doubly magic isotopes $^{40}$Ca and $^{48}$Ca, is an ideal test for nuclear shell evolution, from the valley of stability to the limits of existence. With a closed proton shell, the calcium isotopes mark the frontier for calculations with three-nucleon forces from chiral effective field theory. Whereas predictions for the masses of $^{51}$Ca and $^{52}$Ca have been validated by direct measurements$^4$, it is an open question as to how nuclear masses evolve for heavier calcium isotopes. Here we report the mass determination of the exotic calcium isotopes $^{53}$Ca and $^{54}$Ca, using the multi-reflection time-of-flight mass spectrometer of ISOLTRAP at CERN. The measured masses unambiguously establish a prominent shell closure at neutron number N = 32, in excellent agreement with our t...

  3. Method for adding additional isotopes to actinide-only burnup credit

    International Nuclear Information System (INIS)

    Lancaster, D.B.; Fuentes, E.; Kang, C.

    1998-01-01

    The Topical Report on Actinide-Only Burnup Credit for Pressurized Water Reactor Spent Nuclear Fuel Packages requires computer code validation to be performed against a benchmark set of chemical assays for isotopic concentration and against a benchmark set of critical experiments for package criticality. Both sets contain all the isotopes included in the methodology. The chemical assays used include the uranium and plutonium isotopes, while the critical experiments were composed of UO 2 or MOX rods, covering the isotopes in the actinide only approach. Since other isotopes are not included in the validation benchmark sets, it would be necessary to justify both the content and worth of any additional isotope for which burnup credit is to be taken (i.e., both the concentration and criticality effect of each particular isotope must be validated). A method is proposed here that can be used for any number of additional isotopes. As does the actinide-only burnup credit methodology, this method makes use of chemical assay data to establish the conservatism in the prediction of each isotope's concentration. Criticality validation is also performed using a benchmark set of UO 2 and MOX critical experiments, where the additional isotopes are validated using worth experiments to conservatively account for any uncertainty in their cross sections. The remaining requirements (analysis and modeling parameters, loading criteria generation, and physical implementation and controls) are performed exactly as described in the actinide-only burnup credit methodology. This report provides insight into each particular requirement in the new methodology

  4. The isotopic contamination in electromagnetic isotope separators; La contagion isotopique dans les separateurs electromagnetiques d'isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Cassignol, Ch. [Commissariat a l' Energie Atomique, Saclay (France).Centre d' Etudes Nucleaires

    1959-07-01

    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

  5. Non-traditional stable isotope behaviors in immiscible silica-melts in a mafic magma chamber.

    Science.gov (United States)

    Zhu, Dan; Bao, Huiming; Liu, Yun

    2015-12-01

    Non-traditional stable isotopes have increasingly been applied to studies of igneous processes including planetary differentiation. Equilibrium isotope fractionation of these elements in silicates is expected to be negligible at magmatic temperatures (δ(57)Fe difference often less than 0.2 per mil). However, an increasing number of data has revealed a puzzling observation, e.g., the δ(57)Fe for silicic magmas ranges from 0‰ up to 0.6‰, with the most positive δ(57)Fe almost exclusively found in A-type granitoids. Several interpretations have been proposed by different research groups, but these have so far failed to explain some aspects of the observations. Here we propose a dynamic, diffusion-induced isotope fractionation model that assumes Si-melts are growing and ascending immiscibly in a Fe-rich bulk magma chamber. Our model offers predictions on the behavior of non-traditional stable isotope such as Fe, Mg, Si, and Li that are consistent with observations from many A-type granitoids, especially those associated with layered intrusions. Diffusion-induced isotope fractionation may be more commonly preserved in magmatic rocks than was originally predicted.

  6. Accurate thermoelastic tensor and acoustic velocities of NaCl

    Energy Technology Data Exchange (ETDEWEB)

    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.

  7. A NEW CLINICAL PREDICTION CRITERION ACCURATELY DETERMINES A SUBSET OF PATIENTS WITH BILATERAL PRIMARY ALDOSTERONISM BEFORE ADRENAL VENOUS SAMPLING.

    Science.gov (United States)

    Kocjan, Tomaz; Janez, Andrej; Stankovic, Milenko; Vidmar, Gaj; Jensterle, Mojca

    2016-05-01

    Adrenal venous sampling (AVS) is the only available method to distinguish bilateral from unilateral primary aldosteronism (PA). AVS has several drawbacks, so it is reasonable to avoid this procedure when the results would not affect clinical management. Our objective was to identify a clinical criterion that can reliably predict nonlateralized AVS as a surrogate for bilateral PA that is not treated surgically. A retrospective diagnostic cross-sectional study conducted at Slovenian national endocrine referral center included 69 consecutive patients (mean age 56 ± 8 years, 21 females) with PA who underwent AVS. PA was confirmed with the saline infusion test (SIT). AVS was performed sequentially during continuous adrenocorticotrophic hormone (ACTH) infusion. The main outcome measures were variables associated with nonlateralized AVS to derive a clinical prediction rule. Sixty-seven (97%) patients had a successful AVS and were included in the statistical analysis. A total of 39 (58%) patients had nonlateralized AVS. The combined criterion of serum potassium ≥3.5 mmol/L, post-SIT aldosterone AVS. The best overall classification accuracy (50/67 = 75%) was achieved using the post-SIT aldosterone level AVS. Our clinical prediction criterion appears to accurately determine a subset of patients with bilateral PA who could avoid unnecessary AVS and immediately commence with medical treatment.

  8. Differential Isotope Labeling of Glycopeptides for Accurate Determination of Differences in Site-Specific Glycosylation.

    Science.gov (United States)

    Pabst, Martin; Benešová, Iva; Fagerer, Stephan R; Jacobsen, Mathias; Eyer, Klaus; Schmidt, Gregor; Steinhoff, Robert; Krismer, Jasmin; Wahl, Fabian; Preisler, Jan; Zenobi, Renato

    2016-01-04

    We introduce a stable isotope labeling approach for glycopeptides that allows a specific glycosylation site in a protein to be quantitatively evaluated using mass spectrometry. Succinic anhydride is used to specifically label primary amino groups of the peptide portion of the glycopeptides. The heavy form (D4(13)C4) provides an 8 Da mass increment over the light natural form (H4(12)C4), allowing simultaneous analysis and direct comparison of two glycopeptide profiles in a single MS scan. We have optimized a protocol for an in-solution trypsin digestion, a one-pot labeling procedure, and a post-labeling solid-phase extraction to obtain purified and labeled glycopeptides. We provide the first demonstration of this approach by comparing IgG1 Fc glycopeptides from polyclonal IgG samples with respect to their galactosylation and sialylation patterns using MALDI MS and LC-ESI-MS.

  9. Learning a Weighted Sequence Model of the Nucleosome Core and Linker Yields More Accurate Predictions in Saccharomyces cerevisiae and Homo sapiens

    Science.gov (United States)

    Reynolds, Sheila M.; Bilmes, Jeff A.; Noble, William Stafford

    2010-01-01

    DNA in eukaryotes is packaged into a chromatin complex, the most basic element of which is the nucleosome. The precise positioning of the nucleosome cores allows for selective access to the DNA, and the mechanisms that control this positioning are important pieces of the gene expression puzzle. We describe a large-scale nucleosome pattern that jointly characterizes the nucleosome core and the adjacent linkers and is predominantly characterized by long-range oscillations in the mono, di- and tri-nucleotide content of the DNA sequence, and we show that this pattern can be used to predict nucleosome positions in both Homo sapiens and Saccharomyces cerevisiae more accurately than previously published methods. Surprisingly, in both H. sapiens and S. cerevisiae, the most informative individual features are the mono-nucleotide patterns, although the inclusion of di- and tri-nucleotide features results in improved performance. Our approach combines a much longer pattern than has been previously used to predict nucleosome positioning from sequence—301 base pairs, centered at the position to be scored—with a novel discriminative classification approach that selectively weights the contributions from each of the input features. The resulting scores are relatively insensitive to local AT-content and can be used to accurately discriminate putative dyad positions from adjacent linker regions without requiring an additional dynamic programming step and without the attendant edge effects and assumptions about linker length modeling and overall nucleosome density. Our approach produces the best dyad-linker classification results published to date in H. sapiens, and outperforms two recently published models on a large set of S. cerevisiae nucleosome positions. Our results suggest that in both genomes, a comparable and relatively small fraction of nucleosomes are well-positioned and that these positions are predictable based on sequence alone. We believe that the bulk of the

  10. Learning a weighted sequence model of the nucleosome core and linker yields more accurate predictions in Saccharomyces cerevisiae and Homo sapiens.

    Directory of Open Access Journals (Sweden)

    Sheila M Reynolds

    2010-07-01

    Full Text Available DNA in eukaryotes is packaged into a chromatin complex, the most basic element of which is the nucleosome. The precise positioning of the nucleosome cores allows for selective access to the DNA, and the mechanisms that control this positioning are important pieces of the gene expression puzzle. We describe a large-scale nucleosome pattern that jointly characterizes the nucleosome core and the adjacent linkers and is predominantly characterized by long-range oscillations in the mono, di- and tri-nucleotide content of the DNA sequence, and we show that this pattern can be used to predict nucleosome positions in both Homo sapiens and Saccharomyces cerevisiae more accurately than previously published methods. Surprisingly, in both H. sapiens and S. cerevisiae, the most informative individual features are the mono-nucleotide patterns, although the inclusion of di- and tri-nucleotide features results in improved performance. Our approach combines a much longer pattern than has been previously used to predict nucleosome positioning from sequence-301 base pairs, centered at the position to be scored-with a novel discriminative classification approach that selectively weights the contributions from each of the input features. The resulting scores are relatively insensitive to local AT-content and can be used to accurately discriminate putative dyad positions from adjacent linker regions without requiring an additional dynamic programming step and without the attendant edge effects and assumptions about linker length modeling and overall nucleosome density. Our approach produces the best dyad-linker classification results published to date in H. sapiens, and outperforms two recently published models on a large set of S. cerevisiae nucleosome positions. Our results suggest that in both genomes, a comparable and relatively small fraction of nucleosomes are well-positioned and that these positions are predictable based on sequence alone. We believe that the

  11. Learning a weighted sequence model of the nucleosome core and linker yields more accurate predictions in Saccharomyces cerevisiae and Homo sapiens.

    Science.gov (United States)

    Reynolds, Sheila M; Bilmes, Jeff A; Noble, William Stafford

    2010-07-08

    DNA in eukaryotes is packaged into a chromatin complex, the most basic element of which is the nucleosome. The precise positioning of the nucleosome cores allows for selective access to the DNA, and the mechanisms that control this positioning are important pieces of the gene expression puzzle. We describe a large-scale nucleosome pattern that jointly characterizes the nucleosome core and the adjacent linkers and is predominantly characterized by long-range oscillations in the mono, di- and tri-nucleotide content of the DNA sequence, and we show that this pattern can be used to predict nucleosome positions in both Homo sapiens and Saccharomyces cerevisiae more accurately than previously published methods. Surprisingly, in both H. sapiens and S. cerevisiae, the most informative individual features are the mono-nucleotide patterns, although the inclusion of di- and tri-nucleotide features results in improved performance. Our approach combines a much longer pattern than has been previously used to predict nucleosome positioning from sequence-301 base pairs, centered at the position to be scored-with a novel discriminative classification approach that selectively weights the contributions from each of the input features. The resulting scores are relatively insensitive to local AT-content and can be used to accurately discriminate putative dyad positions from adjacent linker regions without requiring an additional dynamic programming step and without the attendant edge effects and assumptions about linker length modeling and overall nucleosome density. Our approach produces the best dyad-linker classification results published to date in H. sapiens, and outperforms two recently published models on a large set of S. cerevisiae nucleosome positions. Our results suggest that in both genomes, a comparable and relatively small fraction of nucleosomes are well-positioned and that these positions are predictable based on sequence alone. We believe that the bulk of the

  12. Metal Stable Isotope Tagging: Renaissance of Radioimmunoassay for Multiplex and Absolute Quantification of Biomolecules.

    Science.gov (United States)

    Liu, Rui; Zhang, Shixi; Wei, Chao; Xing, Zhi; Zhang, Sichun; Zhang, Xinrong

    2016-05-17

    The unambiguous quantification of biomolecules is of great significance in fundamental biological research as well as practical clinical diagnosis. Due to the lack of a detectable moiety, the direct and highly sensitive quantification of biomolecules is often a "mission impossible". Consequently, tagging strategies to introduce detectable moieties for labeling target biomolecules were invented, which had a long and significant impact on studies of biomolecules in the past decades. For instance, immunoassays have been developed with radioisotope tagging by Yalow and Berson in the late 1950s. The later languishment of this technology can be almost exclusively ascribed to the use of radioactive isotopes, which led to the development of nonradioactive tagging strategy-based assays such as enzyme-linked immunosorbent assay, fluorescent immunoassay, and chemiluminescent and electrochemiluminescent immunoassay. Despite great success, these strategies suffered from drawbacks such as limited spectral window capacity for multiplex detection and inability to provide absolute quantification of biomolecules. After recalling the sequences of tagging strategies, an apparent question is why not use stable isotopes from the start? A reasonable explanation is the lack of reliable means for accurate and precise quantification of stable isotopes at that time. The situation has changed greatly at present, since several atomic mass spectrometric measures for metal stable isotopes have been developed. Among the newly developed techniques, inductively coupled plasma mass spectrometry is an ideal technique to determine metal stable isotope-tagged biomolecules, for its high sensitivity, wide dynamic linear range, and more importantly multiplex and absolute quantification ability. Since the first published report by our group, metal stable isotope tagging has become a revolutionary technique and gained great success in biomolecule quantification. An exciting research highlight in this area

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

    Energy Technology Data Exchange (ETDEWEB)

    Cataneo, Matteo; Rapetti, David [Dark Cosmology Centre, Niels Bohr Institute, University of Copenhagen, Juliane Maries Vej 30, 2100 Copenhagen (Denmark); Lombriser, Lucas [Institute for Astronomy, University of Edinburgh, Royal Observatory, Blackford Hill, Edinburgh, EH9 3HJ (United Kingdom); Li, Baojiu, E-mail: matteoc@dark-cosmology.dk, E-mail: drapetti@dark-cosmology.dk, E-mail: llo@roe.ac.uk, E-mail: baojiu.li@durham.ac.uk [Institute for Computational Cosmology, Department of Physics, Durham University, South Road, Durham DH1 3LE (United Kingdom)

    2016-12-01

    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 enhancement of the f ( R ) halo abundance with respect to that of General Relativity (GR) within a precision of ∼< 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 flexibility of our method allows also for this to be applied to other scalar-tensor theories characterized by a mass and environment dependent spherical collapse.

  14. Saturation and isotopic replacement of deuterium in low-Z material

    International Nuclear Information System (INIS)

    Doyle, B.L.; Wampler, W.R.; Brice, D.K.; Picraux, S.T.

    1980-01-01

    The saturation and replacement of hydrogen isotopes implanted into TiC, TiB 2 , VB 2 , B 4 C, B, Si, and C has been examined experimentally and modeled theoretically. The deuterium saturation concentrations for these materials varied from .16 to .57. A new isotopic replacement model is presented which predicts isotopic trapping and exchange on the basis of the depth dependence of the implanted ions and the experimentally determined hydrogen saturation concentration. Our results indicate that, for these materials used as coatings on components in a D-T fueled tokamak, T recovery by ion induced replacement with H or D should be feasible and that T buildup will be at tolerable levels

  15. Magnesium stable isotope ecology using mammal tooth enamel

    Science.gov (United States)

    Martin, Jeremy E.; Vance, Derek; Balter, Vincent

    2015-01-01

    Geochemical inferences on ancient diet using bone and enamel apatite rely mainly on carbon isotope ratios (δ13C) and to a lesser extent on strontium/calcium (Sr/Ca) and barium/calcium (Ba/Ca) elemental ratios. Recent developments in nontraditional stable isotopes provide an unprecedented opportunity to use additional paleodietary proxies to disentangle complex diets such as omnivory. Of particular relevance for paleodietary reconstruction are metals present in large quantity in bone and enamel apatite, providing that biologically mediated fractionation processes are constrained. Calcium isotope ratios (δ44Ca) meet these criteria but exhibit complex ecological patterning. Stable magnesium isotope ratios (δ26Mg) also meet these criteria but a comprehensive understanding of its variability awaits new isotopic data. Here, 11 extant mammal species of known ecology from a single locality in equatorial Africa were sampled for tooth enamel and, together with vegetation and feces, analyzed for δ26Mg, δ13C, Sr/Ca, and Ba/Ca ratios. The results demonstrate that δ26Mg incorporated in tooth enamel becomes heavier from strict herbivores to omnivores/faunivores. Using data from experimentally raised sheep, we suggest that this 26Mg enrichment up the trophic chain is due to a 26Mg enrichment in muscle relative to bone. Notably, it is possible to distinguish omnivores from herbivores, using δ26Mg coupled to Ba/Ca ratios. The potential effects of metabolic and dietary changes on the enamel δ26Mg composition remain to be explored but, in the future, multiproxy approaches would permit a substantial refinement of dietary behaviors or enable accurate trophic reconstruction despite specimen-limited sampling, as is often the case for fossil assemblages.

  16. Applications of compound-specific carbon isotope ratios in organic contaminant studies

    International Nuclear Information System (INIS)

    Aravena, R.; Hunkeler, D.; Bloom, Y.; Frape, S.K.; Butler, B.; Edwards, E.; Cox, E.

    1999-01-01

    In this paper results are presented on the application of compound-specific isotope ratios measurements to assess biodegradation of chlorinated solvents, in particularly on microbial dechlorination of tetrachloroethene (PCE) and trichloroethene (TCE). Analytical aspects and isotope data from laboratory and field studies are discussed. The analytical tests showed that both headspace and SPME techniques provide accurate δ 13 C values with a similar precision for a wide range of chlorinated solvents. However, the SPME method is generally more sensitive. The microcosm experiments show that a significant isotopic fractionation occurs during dechlorination of PCE and TCE to ethene. The largest fractionation factors are observed in the steps DCE-VC and VC-Ethene. In general, the δ 13 C of each dechlorination product was always more negative than the δ 13 C of the corresponding precursor. In addition, the δ 13 C values of each compound increased with time. A similar pattern was observed for dechlorination of PCE at a field site. These results show that compound-specific carbon isotope ratios technology is a very sensitive tool for evaluation of natural attenuation of chlorinated solvents in groundwater. (author)

  17. Characterization of 3-Dimensional PET Systems for Accurate Quantification of Myocardial Blood Flow.

    Science.gov (United States)

    Renaud, Jennifer M; Yip, Kathy; Guimond, Jean; Trottier, Mikaël; Pibarot, Philippe; Turcotte, Eric; Maguire, Conor; Lalonde, Lucille; Gulenchyn, Karen; Farncombe, Troy; Wisenberg, Gerald; Moody, Jonathan; Lee, Benjamin; Port, Steven C; Turkington, Timothy G; Beanlands, Rob S; deKemp, Robert A

    2017-01-01

    Three-dimensional (3D) mode imaging is the current standard for PET/CT systems. Dynamic imaging for quantification of myocardial blood flow with short-lived tracers, such as 82 Rb-chloride, requires accuracy to be maintained over a wide range of isotope activities and scanner counting rates. We proposed new performance standard measurements to characterize the dynamic range of PET systems for accurate quantitative imaging. 82 Rb or 13 N-ammonia (1,100-3,000 MBq) was injected into the heart wall insert of an anthropomorphic torso phantom. A decaying isotope scan was obtained over 5 half-lives on 9 different 3D PET/CT systems and 1 3D/2-dimensional PET-only system. Dynamic images (28 × 15 s) were reconstructed using iterative algorithms with all corrections enabled. Dynamic range was defined as the maximum activity in the myocardial wall with less than 10% bias, from which corresponding dead-time, counting rates, and/or injected activity limits were established for each scanner. Scatter correction residual bias was estimated as the maximum cavity blood-to-myocardium activity ratio. Image quality was assessed via the coefficient of variation measuring nonuniformity of the left ventricular myocardium activity distribution. Maximum recommended injected activity/body weight, peak dead-time correction factor, counting rates, and residual scatter bias for accurate cardiac myocardial blood flow imaging were 3-14 MBq/kg, 1.5-4.0, 22-64 Mcps singles and 4-14 Mcps prompt coincidence counting rates, and 2%-10% on the investigated scanners. Nonuniformity of the myocardial activity distribution varied from 3% to 16%. Accurate dynamic imaging is possible on the 10 3D PET systems if the maximum injected MBq/kg values are respected to limit peak dead-time losses during the bolus first-pass transit. © 2017 by the Society of Nuclear Medicine and Molecular Imaging.

  18. The Activity Check of Brachytherapy Isotope

    International Nuclear Information System (INIS)

    Kim, Gun Oh; Lee, Byung Koo; Kwon, Young Ho

    2004-01-01

    An isotope Ir-192, which is used in brachytherapy depends on import in whole quantities. There are a few ways for its activity. measurement using Welltype chamber or the way to rely on authentic decay table of manufacturer. In-air dosimetry using Farmer Chamber, etc. In this paper, let me introduce the way using Farmer chamber which is easier and simple. With the Farmer chamber and source calibration jig, take a measurement the activity of an isotope Ir-192 and compare the value with the value from decay table of manufacturer and check the activity of source. The result of measurement, compared the value from decay table, by ±2.1. (which belongs to recommendable value for AAPM ±5% as difference of error range). It is possible to use on clinical medicine. With the increase in use of brachytherapy, the increase of import is essential. And an accurate activity check of source is compulsory. For the activity check of source, it was possible to use Farmer chamber and source calibration jig without additional purchase of Well type chamber.

  19. Excitation functions and isotopic effects in (n, p) reactions for stable nickel isotopes from reaction threshold to 20 MeV

    Energy Technology Data Exchange (ETDEWEB)

    Lalremruata, B. [Department of Physics, University of Pune, Ganeshkhind, Pune-411007, Maharashtra (India)], E-mail: marema@physics.unipune.ernet.in; Ganesan, S. [Reactor Physics Design Division, BARC, Mumbai 58 (India); Bhoraskar, V.N. [Department of Physics, University of Pune, Ganeshkhind, Pune-411007, Maharashtra (India)], E-mail: vnb@physics.unipune.ernet; Dhole, S.D. [Department of Physics, University of Pune, Ganeshkhind, Pune-411007, Maharashtra (India)], E-mail: sanjay@physics.unipune.ernet.in

    2009-05-01

    The excitation function for (n, p) reactions from reaction threshold to 20 MeV on five nickel isotopes viz; {sup 58}Ni, {sup 60}Ni, {sup 61}Ni, {sup 62}Ni and {sup 64}Ni were calculated using Talys-1.0 nuclear model code involving the fixed set of global parameters. A good agreement between the calculated and measured data is obtained with minimum effort on parameter fitting and only one free parameter called 'Shell damping factor'. This is of importance to the validation of nuclear model approaches with increased predictive power. The systematic decrease in (n, p) cross-sections with increasing neutron number in reactions induced by neutrons on isotopes of nickel is explained in terms of the proton separation energy and the pre-equilibrium model. The compound nucleus and pre-equilibrium reaction mechanism as well as the isotopic effects were also studied.

  20. Collinear Resonance Ionization Spectroscopy of Neutron-Deficient Francium Isotopes

    CERN Document Server

    Flanagan, K T; Ruiz, R F Garcia; Budincevic, I; Procter, T J; Fedosseev, V N; Lynch, K M; Cocolios, T E; Marsh, B A; Neyens, G; Strashnov, I; Stroke, H H; Rossel, R E; Heylen, H; Billowes, J; Rothe, S; Bissell, M L; Wendt, K D A; de Groote, R P; De Schepper, S

    2013-01-01

    The magnetic moments and isotope shifts of the neutron-deficient francium isotopes Fr202-205 were measured at ISOLDE-CERN with use of collinear resonance ionization spectroscopy. A production-to-detection efficiency of 1\\% was measured for Fr-202. The background from nonresonant and collisional ionization was maintained below one ion in 10(5) beam particles. Through a comparison of the measured charge radii with predictions from the spherical droplet model, it is concluded that the ground-state wave function remains spherical down to Fr-205, with a departure observed in Fr-203 (N = 116).

  1. The theory and uses of natural uranium isotopic variations in hydrology

    International Nuclear Information System (INIS)

    Osmond, J.K.; Cowart, J.B.

    1976-01-01

    The dissolved concentration of uranium and the relative abundance of two uranium isotopes, 234 U and 238 U, vary over a wide range of values in natural waters. The concentration is controlled mainly by the redox potential of the environment and by CO 2 . The mechanism of isotope fractionation is thought to be entrainment of 234 U in the aqueous phase either by selective leaching of the solid phase or by direct recoil of the daughter nuclide. Ion exchange techniques and alpha-spectrometry permit the measurement of uranium at concentrations as low as pp 10 11 and the isotopic ratio to a few per cent. In oxidizing conditions the uranium isotopes behave in a chemically stable conservative manner such that separate groundwater sources may have identifiably different characteristics and mixing volume calculations may be made. Other potential use of these isotopes include radiometric dating, tracing of hydrologic systems, ore prospecting and earthquake prediction. (author)

  2. Approaches for the accurate definition of geological time boundaries

    Science.gov (United States)

    Schaltegger, Urs; Baresel, Björn; Ovtcharova, Maria; Goudemand, Nicolas; Bucher, Hugo

    2015-04-01

    Which strategies lead to the most precise and accurate date of a given geological boundary? Geological units are usually defined by the occurrence of characteristic taxa and hence boundaries between these geological units correspond to dramatic faunal and/or floral turnovers and they are primarily defined using first or last occurrences of index species, or ideally by the separation interval between two consecutive, characteristic associations of fossil taxa. These boundaries need to be defined in a way that enables their worldwide recognition and correlation across different stratigraphic successions, using tools as different as bio-, magneto-, and chemo-stratigraphy, and astrochronology. Sedimentary sequences can be dated in numerical terms by applying high-precision chemical-abrasion, isotope-dilution, thermal-ionization mass spectrometry (CA-ID-TIMS) U-Pb age determination to zircon (ZrSiO4) in intercalated volcanic ashes. But, though volcanic activity is common in geological history, ashes are not necessarily close to the boundary we would like to date precisely and accurately. In addition, U-Pb zircon data sets may be very complex and difficult to interpret in terms of the age of ash deposition. To overcome these difficulties we use a multi-proxy approach we applied to the precise and accurate dating of the Permo-Triassic and Early-Middle Triassic boundaries in South China. a) Dense sampling of ashes across the critical time interval and a sufficiently large number of analysed zircons per ash sample can guarantee the recognition of all system complexities. Geochronological datasets from U-Pb dating of volcanic zircon may indeed combine effects of i) post-crystallization Pb loss from percolation of hydrothermal fluids (even using chemical abrasion), with ii) age dispersion from prolonged residence of earlier crystallized zircon in the magmatic system. As a result, U-Pb dates of individual zircons are both apparently younger and older than the depositional age

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

    Science.gov (United States)

    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).

  4. Isotopic shift in even-even barium isotopes

    International Nuclear Information System (INIS)

    Karim, Afaque; Naz, Tabassum; Ahmad, Shakeb

    2017-01-01

    We have discussed the correlation between a nuclear shape and its matter distribution. Here, we present the root-mean-square radii (r rms ) and rms charge radius (r ch ). We have also discussed the isotopic shift in terms of the observable ‹Δr 2 c › N,82 and its differential ‹Δr 2 c › N-2,N . We present nuclear radii evaluated using different interactions. Neutron radii and charge radii for all the isotopic chains are shown. Neutron radii for Ba isotopes show an increasing trend with the neutron number for all isotopic chains. One can observe a clear kink about magic number N=82

  5. Mg isotope systematics during magmatic processes: Inter-mineral fractionation in mafic to ultramafic Hawaiian xenoliths

    Science.gov (United States)

    Stracke, A.; Tipper, E. T.; Klemme, S.; Bizimis, M.

    2018-04-01

    Observed differences in Mg isotope ratios between bulk magmatic rocks are small, often on a sub per mill level. Inter-mineral differences in the 26Mg/24Mg ratio (expressed as δ26Mg) in plutonic rocks are on a similar scale, and have mostly been attributed to equilibrium isotope fractionation at magmatic temperatures. Here we report Mg isotope data on minerals in spinel peridotite and garnet pyroxenite xenoliths from the rejuvenated stage of volcanism on Oahu and Kauai, Hawaii. The new data are compared to literature data and to theoretical predictions to investigate the processes responsible for inter-mineral Mg isotope fractionation at magmatic temperatures. Theory predicts up to per mill level differences in δ26Mg between olivine and spinel at magmatic temperatures and a general decrease in Δ26Mgolivine-spinel (=δ26Mgolivine - δ26Mgspinel) with increasing temperature, but also with increasing Cr# in spinel. For peridotites with a simple petrogenetic history by melt depletion, where increasing depletion relates to increasing melting temperatures, Δ26Mgolivine-spinel should thus systematically decrease with increasing Cr# in spinel. However, most natural peridotites, including the Hawaiian spinel peridotites investigated in this study, are overprinted by variable extents of melt-rock reaction, which disturb the systematic primary temperature and compositionally related olivine-spinel Mg isotope systematics. Diffusion, subsolidus re-equilibration, or surface alteration may further affect the observed olivine-spinel Mg isotope fractionation in peridotites, making Δ26Mgolivine-spinel in peridotites a difficult-to-apply geothermometer. The available Mg isotope data on clinopyroxene and garnet suggest that this mineral pair is a more promising geothermometer, but its application is restricted to garnet-bearing igneous (garnet pyroxenites) and metamorphic rocks (eclogites). Although the observed δ26Mg variation is on a sub per mill range in bulk magmatic rocks

  6. Stable isotopes

    International Nuclear Information System (INIS)

    Evans, D.K.

    1986-01-01

    Seventy-five percent of the world's stable isotope supply comes from one producer, Oak Ridge Nuclear Laboratory (ORNL) in the US. Canadian concern is that foreign needs will be met only after domestic needs, thus creating a shortage of stable isotopes in Canada. This article describes the present situation in Canada (availability and cost) of stable isotopes, the isotope enrichment techniques, and related research programs at Chalk River Nuclear Laboratories (CRNL)

  7. Creation of a predictive equation to estimate fat-free mass and the ratio of fat-free mass to skeletal size using morphometry in lean working farm dogs.

    Science.gov (United States)

    Leung, Y M; Cave, N J; Hodgson, B A S

    2018-06-27

    To develop an equation that accurately estimates fat-free mass (FFM) and the ratio of FFM to skeletal size or mass, using morphometric measurements in lean working farm dogs, and to examine the association between FFM derived from body condition score (BCS) and FFM measured using isotope dilution. Thirteen Huntaway and seven Heading working dogs from sheep and beef farms in the Waikato region of New Zealand were recruited based on BCS (BCS 4) using a nine-point scale. Bodyweight, BCS, and morphometric measurements (head length and circumference, body length, thoracic girth, and fore and hind limb length) were recorded for each dog, and body composition was measured using an isotopic dilution technique. A new variable using morphometric measurements, termed skeletal size, was created using principal component analysis. Models for predicting FFM, leanST (FFM minus skeletal mass) and ratios of FFM and leanST to skeletal size or mass were generated using multiple linear regression analysis. Mean FFM of the 20 dogs, measured by isotope dilution, was 22.1 (SD 4.4) kg and the percentage FFM of bodyweight was 87.0 (SD 5.0)%. Median BCS was 3.0 (min 1, max 6). Bodyweight, breed, age and skeletal size or mass were associated with measured FFM (pFFM and measured FFM (R 2 =0.96), and for the ratio of predicted FFM to skeletal size and measured values (R 2 =0.99). Correlation coefficients were higher for the ratio FFM and leanST to skeletal size than for ratios using skeletal mass. There was a positive correlation between BCS-derived fat mass as a percentage of bodyweight and fat mass percentage determined using isotope dilution (R 2 =0.65). As expected, the predictive equation was accurate in estimating FFM when tested on the same group of dogs used to develop the equation. The significance of breed, independent of skeletal size, in predicting FFM indicates that individual breed formulae may be required. Future studies that apply these equations on a greater population of

  8. Analytical developments in thermal ionization mass spectrometry for the isotopic analysis of very small amounts

    International Nuclear Information System (INIS)

    Mialle, S.

    2011-01-01

    In the framework of the French transmutation project of nuclear wastes, experiments consisted in the irradiation in a fast neutron reactor of few milligrams of isotopically enriched powders. Hence, the isotopic analysis of very small amount of irradiation products is one of the main issues. The aim of this study was to achieve analytical developments in thermal ionization mass spectrometry in order to accurately analyze these samples. Several axes were studied including the new total evaporation method, deposition techniques, electron multiplier potentialities and comparison between different isotope measurement techniques. Results showed that it was possible to drastically decrease the amounts needed for analysis, especially with Eu and Nd, while maintaining an uncertainty level in agreement with the project requirements. (author) [fr

  9. Lie-isotopic generalization of the Poincare symmetry: Classical formulation

    International Nuclear Information System (INIS)

    Santilli, R.M.

    1991-03-01

    This paper is devoted to the origin and methodology of the several phenomenological predictions of deviations from Einstein's Special Relativity and related Lorentz symmetry in the behaviour of the lifetime of unstable hadrons at different speeds, that exist in the literature since the early '60's. After reviewing the background phenomenological literature, we outline the Lie-isotopic symmetry of the emerging deformations of the Minkowski metric introduced in a preceding paper, and extend the results to the construction of the full Poincare-isotopic symmetry. The local isomorphism of the Poincare-isotopic symmetry with the conventional symmetry is proved for all possible topology-preserving deformations of the Minkowski metric. In this way we establish that the phenomenological predictions of deviations recalled earlier must be specifically referred to Einstein's Special Relativity, but they cannot be referred to the Lorentz (or to the Poincare) symmetry which remains exact. Particular attention is devoted to the proof of the compatibility of the exact validity of the Special Relativity for the center-of-mass trajectory of a hadron in a particle accelerator, with conceivable deviations from the same relativity in the interior structural problem. For completeness, the analysis is complemented with a few remarks on the gravitational profile. First, we review the pioneering Lie-isotopic generalization of Einstein's Gravitation worked out by Gasperini, which possesses precisely a locally Lorentz-isotopic structure. We then restrict this theory to the interior gravitational problem in order to achieve compatibility with the particle setting. The paper concludes with a review of the need to finally conduct direct experimental measures of the lifetime of unstable hadrons at different speeds, in order to finally resolve whether Einsteins's Special and General Relativities are locally valid in the interior of hadrons, or structurally more general relativities must be worked

  10. Accurate prediction of complex free surface flow around a high speed craft using a single-phase level set method

    Science.gov (United States)

    Broglia, Riccardo; Durante, Danilo

    2017-11-01

    This paper focuses on the analysis of a challenging free surface flow problem involving a surface vessel moving at high speeds, or planing. The investigation is performed using a general purpose high Reynolds free surface solver developed at CNR-INSEAN. The methodology is based on a second order finite volume discretization of the unsteady Reynolds-averaged Navier-Stokes equations (Di Mascio et al. in A second order Godunov—type scheme for naval hydrodynamics, Kluwer Academic/Plenum Publishers, Dordrecht, pp 253-261, 2001; Proceedings of 16th international offshore and polar engineering conference, San Francisco, CA, USA, 2006; J Mar Sci Technol 14:19-29, 2009); air/water interface dynamics is accurately modeled by a non standard level set approach (Di Mascio et al. in Comput Fluids 36(5):868-886, 2007a), known as the single-phase level set method. In this algorithm the governing equations are solved only in the water phase, whereas the numerical domain in the air phase is used for a suitable extension of the fluid dynamic variables. The level set function is used to track the free surface evolution; dynamic boundary conditions are enforced directly on the interface. This approach allows to accurately predict the evolution of the free surface even in the presence of violent breaking waves phenomena, maintaining the interface sharp, without any need to smear out the fluid properties across the two phases. This paper is aimed at the prediction of the complex free-surface flow field generated by a deep-V planing boat at medium and high Froude numbers (from 0.6 up to 1.2). In the present work, the planing hull is treated as a two-degree-of-freedom rigid object. Flow field is characterized by the presence of thin water sheets, several energetic breaking waves and plungings. The computational results include convergence of the trim angle, sinkage and resistance under grid refinement; high-quality experimental data are used for the purposes of validation, allowing to

  11. Uranium Isotopic Analysis with the FRAM Isotopic Analysis Code

    International Nuclear Information System (INIS)

    Vo, D.T.; Sampson, T.E.

    1999-01-01

    FRAM is the acronym for Fixed-Energy Response-Function Analysis with Multiple efficiency. This software was developed at Los Alamos National Laboratory originally for plutonium isotopic analysis. Later, it was adapted for uranium isotopic analysis in addition to plutonium. It is a code based on a self-calibration using several gamma-ray peaks for determining the isotopic ratios. The versatile-parameter database structure governs all facets of the data analysis. User editing of the parameter sets allows great flexibility in handling data with different isotopic distributions, interfering isotopes, and different acquisition parameters such as energy calibration and detector type

  12. Isotopic composition and origin of the precipitation in Northern Chile

    International Nuclear Information System (INIS)

    Aravena, R.; Suzuki, O.; Pena, H.; Pollastri, A.; Fuenzalida, H.; Grilli, A.

    1999-01-01

    A 3 a data set of isotopes in precipitation from northern Chile show a very distinct pattern, with δ 18 O values ranging between -18 and -15per thousand at high altitude stations, compared to δ 18 O values between -10 and -6per thousand at the lower altitude areas. The 18 O-depleted values observed in the high altitude area, the Altiplano, are related to processes that affect the air masses that originated over the Atlantic, cross the Amazon Basin (continental effect), ascend the Andes (altitude effect) and precipitated (convective effect) in the Altiplano. It is postulated that a second source of moisture, associated with air masses from the Pacific, may contribute to the 18 O-enriched values observed in the lower altitude areas. Similar isotopic patterns are documented in springs and groundwater indicating that the data presented in this paper are an accurate representation of the long term behavior isotopic composition of rain in northern Chile. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  13. Isotopic composition and origin of the precipitation in Northern Chile

    Energy Technology Data Exchange (ETDEWEB)

    Aravena, R. [Department of Earth Sciences, University of Waterloo, Waterloo (Canada); Suzuki, O. [Exploracion y Desarrollo de Recursos Hidricos, Santiago (Chile); Pena, H. [Direccion General de Aguas, Ministerio de Obras Publicas, Santiago (Chile); Pollastri, A. [Comision Chilena de Energia Nuclear, Santiago (Chile); Fuenzalida, H. [Departamento de Geofisica, Universidad of Chile, Santiago (Chile); Grilli, A. [Empresa Metropolitana de Obras Sanitarias, Santiago (Chile)

    1999-06-01

    A 3 a data set of isotopes in precipitation from northern Chile show a very distinct pattern, with {delta}{sup 18}O values ranging between -18 and -15per thousand at high altitude stations, compared to {delta}{sup 18}O values between -10 and -6per thousand at the lower altitude areas. The {sup 18}O-depleted values observed in the high altitude area, the Altiplano, are related to processes that affect the air masses that originated over the Atlantic, cross the Amazon Basin (continental effect), ascend the Andes (altitude effect) and precipitated (convective effect) in the Altiplano. It is postulated that a second source of moisture, associated with air masses from the Pacific, may contribute to the {sup 18}O-enriched values observed in the lower altitude areas. Similar isotopic patterns are documented in springs and groundwater indicating that the data presented in this paper are an accurate representation of the long term behavior isotopic composition of rain in northern Chile. (Copyright (c) 1999 Elsevier Science B.V., Amsterdam. All rights reserved.)

  14. Calculation and mitigation of isotopic interferences in liquid chromatography-mass spectrometry/mass spectrometry assays and its application in supporting microdose absolute bioavailability studies.

    Science.gov (United States)

    Gu, Huidong; Wang, Jian; Aubry, Anne-Françoise; Jiang, Hao; Zeng, Jianing; Easter, John; Wang, Jun-sheng; Dockens, Randy; Bifano, Marc; Burrell, Richard; Arnold, Mark E

    2012-06-05

    A methodology for the accurate calculation and mitigation of isotopic interferences in liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) assays and its application in supporting microdose absolute bioavailability studies are reported for the first time. For simplicity, this calculation methodology and the strategy to minimize the isotopic interference are demonstrated using a simple molecule entity, then applied to actual development drugs. The exact isotopic interferences calculated with this methodology were often much less than the traditionally used, overestimated isotopic interferences simply based on the molecular isotope abundance. One application of the methodology is the selection of a stable isotopically labeled internal standard (SIL-IS) for an LC-MS/MS bioanalytical assay. The second application is the selection of an SIL analogue for use in intravenous (i.v.) microdosing for the determination of absolute bioavailability. In the case of microdosing, the traditional approach of calculating isotopic interferences can result in selecting a labeling scheme that overlabels the i.v.-dosed drug or leads to incorrect conclusions on the feasibility of using an SIL drug and analysis by LC-MS/MS. The methodology presented here can guide the synthesis by accurately calculating the isotopic interferences when labeling at different positions, using different selective reaction monitoring (SRM) transitions or adding more labeling positions. This methodology has been successfully applied to the selection of the labeled i.v.-dosed drugs for use in two microdose absolute bioavailability studies, before initiating the chemical synthesis. With this methodology, significant time and cost saving can be achieved in supporting microdose absolute bioavailability studies with stable labeled drugs.

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

    CERN Document Server

    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).

  16. Isotope enrichment

    International Nuclear Information System (INIS)

    Garbuny, M.

    1979-01-01

    The invention discloses a method for deriving, from a starting material including an element having a plurality of isotopes, derived material enriched in one isotope of the element. The starting material is deposited on a substrate at less than a critical submonatomic surface density, typically less than 10 16 atoms per square centimeter. The deposit is then selectively irradiated by a laser (maser or electronic oscillator) beam with monochromatic coherent radiation resonant with the one isotope causing the material including the one istope to escape from the substrate. The escaping enriched material is then collected. Where the element has two isotopes, one of which is to be collected, the deposit may be irradiated with radiation resonant with the other isotope and the residual material enriched in the one isotope may be evaporated from the substrate and collected

  17. Natural Ca Isotope Composition of Urine as a Rapid Measure of Bone Mineral Balance

    Science.gov (United States)

    Skulan, J.; Gordon, G. W.; Morgan, J.; Romaniello, S. J.; Smith, S. M.; Anbar, A. D.

    2011-12-01

    Naturally occurring stable Ca isotope variations in urine are emerging as a powerful tool to detect changes in bone mineral balance. Bone formation depletes soft tissue of light Ca isotopes while bone resorption releases isotopically light Ca into soft tissue. Previously published work found that variations in Ca isotope composition could be detected at 4 weeks of bed rest in a 90-day bed rest study (data collected at 4, 8 and 12 weeks). A new 30-day bed rest study involved 12 patients on a controlled diet, monitored for 7 days prior to bed rest and 7 days post bed rest. Samples of urine, blood and food were collected throughout the study. Four times daily blood samples and per void urine samples were collected to monitor diurnal or high frequency variations. An improved chemical purification protocol, followed by measurement using multiple collector inductively coupled plasma mass spectrometry (MC-ICP-MS) allowed accurate and precise determinations of mass-dependent Ca isotope variations in these biological samples to better than ±0.2% (δ44/42Ca) on studies as seen by X-ray measurements. This Ca isotope technique should accelerate the pace of discovery of new treatments for bone disease and provide novel insights into the dynamics of bone metabolism.

  18. Radiochemical studies of neutron deficient actinide isotopes

    International Nuclear Information System (INIS)

    Williams, K.E.

    1978-04-01

    The production of neutron deficient actinide isotopes in heavy ion reactions was studied using alpha, gamma, x-ray, and spontaneous fission detection systems. A new isotope of berkelium, 242 Bk, was produced with a cross-section of approximately 10 μb in reactions of boron on uranium and nitrogen on thorium. It decays by electron capture with a half-life of 7.0 +- 1.3 minutes. The alpha-branching ratio for this isotope is less than 1% and the spontaneous fission ratio is less than 0.03%. Studies of (Heavy Ion, pxn) and (Heavy Ion, αxn) transfer reactions in comparison with (Heavy ion, xn) compound nucleus reactions revealed transfer reaction cross-sections equal to or greater than the compound nucleus yields. The data show that in some cases the yield of an isotope produced via a (H.I.,pxn) or (H.I.,αxn) reaction may be higher than its production via an xn compound nucleus reaction. These results have dire consequences for proponents of the ''Z 1 + Z 2 = Z/sub 1+2/'' philosophy. It is no longer acceptable to assume that (H.I.,pxn) and (H.I.,αxn) product yields are of no consequence when studying compound nucleus reactions. No evidence for spontaneous fission decay of 228 Pu, 230 Pu, 232 Cm, or 238 Cf was observed indicating that strictly empirical extrapolations of spontaneous fission half-life data is inadequate for predictions of half-lives for unknown neutron deficient actinide isotopes

  19. Isotope anomalies in oxygen isotope exchange equilibrium systems

    International Nuclear Information System (INIS)

    Kotaka, M.

    1997-01-01

    The purpose of the present work is to elucidate the isotope anomalies in oxygen isotope exchange equilibrium systems, according to the calculations of the equilibrium constants for oxygen isotopic exchange reactions, and the calculations of the oxygen isotope separation factors between two phases. The equilibrium constants (K65, K67, K68 and K69) of 16 O- 15 O, 16 O 17 O, 16 O- 18 O, and 16 O- 19 O exchange reactions between diatomic oxides were calculated in a wide temperature range on the basis of quantum statistical mechanics. Many equilibrium constants showed the anomalous mass effects, and then had the crossover temperatures and the mass independent fractionation (MIF) temperatures which held K67 = K65, K67 = K68, or K67 = K69, etc. For example, the equilibrium constants for the reactions between OH and the other diatomic oxides (MO) showed the anomalous mass effects, when M was Li, Na, Mg, K, Fe, Al, Ge, Zr, Pt, etc. The 16 O 15 O, 16 O 17 O, 16 O- 18 O, and 16 O- 19 O oxygen isotope separation factors (S65, S67, S68 and S69) between two phases were calculated, when OH and CO were in the first phase, and SiO was in the second phase. Although the oxygen isotopic exchange equilibria in the two phases had no MIF and crossover temperatures, the separation factors showed the anomalous mass effects and had the temperatures. According to what is called the normal mass effects for the equilibrium constant of isotopic exchange reaction, the value of InK68/InK67 is 1.885. Therefore, the value of InS68/InS67 should be 1.885 too. The value calculated, however, widely changed. It can be concluded from the results obtained in the present work that some oxygen isotopic exchange equilibria cause the anomalous mass effects, the anomalous oxygen isotope separation factors, and then isotope anomalies

  20. Isotopic Dependence of the Giant Monopole Resonance in the Even-A 112-124Sn Isotopes and the Asymmetry Term in Nuclear Incompressibility

    International Nuclear Information System (INIS)

    Li, T.; Garg, U.; Liu, Y.; Marks, R.; Nayak, B. K.; Rao, P. V. Madhusudhana; Fujiwara, M.; Hashimoto, H.; Kawase, K.; Nakanishi, K.; Okumura, S.; Yosoi, M.; Itoh, M.; Ichikawa, M.; Matsuo, R.; Terazono, T.; Uchida, M.; Kawabata, T.; Akimune, H.; Iwao, Y.

    2007-01-01

    The strength distributions of the giant monopole resonance (GMR) have been measured in the even-A Sn isotopes (A=112-124) with inelastic scattering of 400-MeV α particles in the angular range 0 deg. - 8.5 deg. We find that the experimentally observed GMR energies of the Sn isotopes are lower than the values predicted by theoretical calculations that reproduce the GMR energies in 208 Pb and 90 Zr very well. From the GMR data, a value of K τ =-550±100 MeV is obtained for the asymmetry term in the nuclear incompressibility

  1. Isotopic Dependence of the Giant Monopole Resonance in the Even-A Sn112 124 Isotopes and the Asymmetry Term in Nuclear Incompressibility

    Science.gov (United States)

    Li, T.; Garg, U.; Liu, Y.; Marks, R.; Nayak, B. K.; Rao, P. V. Madhusudhana; Fujiwara, M.; Hashimoto, H.; Kawase, K.; Nakanishi, K.; Okumura, S.; Yosoi, M.; Itoh, M.; Ichikawa, M.; Matsuo, R.; Terazono, T.; Uchida, M.; Kawabata, T.; Akimune, H.; Iwao, Y.; Murakami, T.; Sakaguchi, H.; Terashima, S.; Yasuda, Y.; Zenihiro, J.; Harakeh, M. N.

    2007-10-01

    The strength distributions of the giant monopole resonance (GMR) have been measured in the even-A Sn isotopes (A=112 124) with inelastic scattering of 400-MeV α particles in the angular range 0° 8.5°. We find that the experimentally observed GMR energies of the Sn isotopes are lower than the values predicted by theoretical calculations that reproduce the GMR energies in Pb208 and Zr90 very well. From the GMR data, a value of Kτ=-550±100MeV is obtained for the asymmetry term in the nuclear incompressibility.

  2. Passive sampling for the isotopic fingerprinting of atmospheric mercury

    Science.gov (United States)

    Bergquist, B. A.; MacLagan, D.; Spoznar, N.; Kaplan, R.; Chandan, P.; Stupple, G.; Zimmerman, L.; Wania, F.; Mitchell, C. P. J.; Steffen, A.; Monaci, F.; Derry, L. A.

    2017-12-01

    Recent studies show that there are variations in the mercury (Hg) isotopic signature of atmospheric Hg, which demonstrates the potential for source tracing and improved understanding of atmospheric cycling of Hg. However, current methods for both measuring atmospheric Hg and collecting enough atmospheric Hg for isotopic analyses require expensive instruments that need power and expertise. Additionally, methods for collecting enough atmospheric Hg for isotopic analysis require pumping air through traps for long periods (weeks and longer). Combining a new passive atmospheric sampler for mercury (Hg) with novel Hg isotopic analyses will allow for the application of stable Hg isotopes to atmospheric studies of Hg. Our group has been testing a new passive sampler for gaseous Hg that relies on the diffusion of Hg through a diffusive barrier and adsorption onto a sulphur-impregnated activated carbon sorbent. The benefit of this passive sampler is that it is low cost, requires no power, and collects gaseous Hg for up to one year with linear, well-defined uptake, which allows for reproducible and accurate measurements of atmospheric gaseous Hg concentrations ( 8% uncertainty). As little as one month of sampling is often adequate to collect sufficient Hg for isotopic analysis at typical background concentrations. Experiments comparing the isotopic Hg signature in activated carbon samples using different approaches (i.e. by passive diffusion, by passive diffusion through diffusive barriers of different thickness, by active pumping) and at different temperatures confirm that the sampling process itself does not impose mass-independent fractionation (MIF). However, sampling does result in a consistent and thus correctable mass-dependent fractionation (MDF) effect. Therefore, the sampler preserves Hg MIF with very high accuracy and precision, which is necessary for atmospheric source tracing, and reasonable MDF can be estimated with some increase in error. In addition to

  3. Use of hydrological modelling and isotope techniques in Guvenc basin

    International Nuclear Information System (INIS)

    Altinbilek, D.

    1991-07-01

    The study covers the work performed under Project No. 335-RC-TUR-5145 entitled ''Use of Hydrologic Modelling and Isotope Techniques in Guvenc Basin'' and is an initial part of a program for estimating runoff from Central Anatolia Watersheds. The study presented herein consists of mainly three parts: 1) the acquisition of a library of rainfall excess, direct runoff and isotope data for Guvenc basin; 2) the modification of SCS model to be applied to Guvenc basin first and then to other basins of Central Anatolia for predicting the surface runoff from gaged and ungaged watersheds; and 3) the use of environmental isotope technique in order to define the basin components of streamflow of Guvenc basin. 31 refs, figs and tabs

  4. The influence of room temperature on Mg isotope measurements by MC-ICP-MS.

    Science.gov (United States)

    Zhang, Xing-Chao; Zhang, An-Yu; Zhang, Zhao-Feng; Huang, Fang; Yu, Hui-Min

    2018-03-24

    We observed that the accuracy and precision of magnesium (Mg) isotope analyses could be affected if the room temperature oscillated during measurements. To achieve high quality Mg isotopic data, it is critical to evaluate how the unstable room temperature affects Mg isotope measurements by multi-collector inductively coupled plasma mass spectrometry (MC-ICP-MS). We measured the Mg isotopes for the reference material DSM-3 using MC-ICP-MS under oscillating room temperatures in spring. For a comparison, we also measured the Mg isotopes under stable room temperatures, which was achieved by the installation of an improved temperature control system in the laboratory. The δ 26 Mg values measured under oscillating room temperatures have a larger deviation (δ 26 Mg from -0.09 to 0.08‰, with average δ 26 Mg = 0.00 ± 0.08 ‰) than those measured under a stable room temperature (δ 26 Mg from -0.03 to 0.03‰, with average δ 26 Mg = 0.00 ± 0.02 ‰) using the same MC-ICP-MS system. The room temperature variation can influence the stability of MC-ICP-MS. Therefore, it is critical to keep the room temperature stable to acquire high precise and accurate isotopic data when using MC-ICP-MS, especially when using the sample-standard bracketing (SSB) correction method. This article is protected by copyright. All rights reserved.

  5. Study of the structure of yrast bands of neutron-rich 114-124Pd isotopes

    Science.gov (United States)

    Chaudhary, Ritu; Devi, Rani; Khosa, S. K.

    2018-02-01

    The projected shell model calculations have been carried out in the neutron-rich 114-124Pd isotopic mass chain. The results have been obtained for the deformation systematics of E(2+1) and E(4+1)/E({2}+1) values, BCS subshell occupation numbers, yrast spectra, backbending phenomena, B( E2) transition probabilities and g-factors in these nuclei. The observed systematics of E(2+1) values and R_{42} ratios in the 114-124Pd isotopic mass chain indicate that there is a decrease of collectivity as the neutron number increases from 68 to 78. The occurrence of backbending in these nuclei as well as the changes in the calculated B( E2) transition probabilities and g -factors predict that there are changes in the structure of yrast bands in these nuclei. These changes occur at the spin where there is crossing of g-band by 2-qp bands. The predicted backbendings and predicted values of B( E2)s and g-factors in some of the isotopes need to be confirmed experimentally.

  6. Hounsfield unit density accurately predicts ESWL success.

    Science.gov (United States)

    Magnuson, William J; Tomera, Kevin M; Lance, Raymond S

    2005-01-01

    Extracorporeal shockwave lithotripsy (ESWL) is a commonly used non-invasive treatment for urolithiasis. Helical CT scans provide much better and detailed imaging of the patient with urolithiasis including the ability to measure density of urinary stones. In this study we tested the hypothesis that density of urinary calculi as measured by CT can predict successful ESWL treatment. 198 patients were treated at Alaska Urological Associates with ESWL between January 2002 and April 2004. Of these 101 met study inclusion with accessible CT scans and stones ranging from 5-15 mm. Follow-up imaging demonstrated stone freedom in 74.2%. The overall mean Houndsfield density value for stone-free compared to residual stone groups were significantly different ( 93.61 vs 122.80 p ESWL for upper tract calculi between 5-15mm.

  7. Respiratory variation in peak aortic velocity accurately predicts fluid responsiveness in children undergoing neurosurgery under general anesthesia.

    Science.gov (United States)

    Morparia, Kavita G; Reddy, Srijaya K; Olivieri, Laura J; Spaeder, Michael C; Schuette, Jennifer J

    2018-04-01

    The determination of fluid responsiveness in the critically ill child is of vital importance, more so as fluid overload becomes increasingly associated with worse outcomes. Dynamic markers of volume responsiveness have shown some promise in the pediatric population, but more research is needed before they can be adopted for widespread use. Our aim was to investigate effectiveness of respiratory variation in peak aortic velocity and pulse pressure variation to predict fluid responsiveness, and determine their optimal cutoff values. We performed a prospective, observational study at a single tertiary care pediatric center. Twenty-one children with normal cardiorespiratory status undergoing general anesthesia for neurosurgery were enrolled. Respiratory variation in peak aortic velocity (ΔVpeak ao) was measured both before and after volume expansion using a bedside ultrasound device. Pulse pressure variation (PPV) value was obtained from the bedside monitor. All patients received a 10 ml/kg fluid bolus as volume expansion, and were qualified as responders if stroke volume increased >15% as a result. Utility of ΔVpeak ao and PPV and to predict responsiveness to volume expansion was investigated. A baseline ΔVpeak ao value of greater than or equal to 12.3% best predicted a positive response to volume expansion, with a sensitivity of 77%, specificity of 89% and area under receiver operating characteristic curve of 0.90. PPV failed to demonstrate utility in this patient population. Respiratory variation in peak aortic velocity is a promising marker for optimization of perioperative fluid therapy in the pediatric population and can be accurately measured using bedside ultrasonography. More research is needed to evaluate the lack of effectiveness of pulse pressure variation for this purpose.

  8. Methane clumped isotopes: Progress and potential for a new isotopic tracer

    Energy Technology Data Exchange (ETDEWEB)

    Douglas, Peter M. J.; Stolper, Daniel A.; Eiler, John M.; Sessions, Alex L.; Lawson, Michael; Shuai, Yanhua; Bishop, Andrew; Podlaha, Olaf G.; Ferreira, Alexandre A.; Santos Neto, Eugenio V.; Niemann, Martin; Steen, Arne S.; Huang, Ling; Chimiak, Laura; Valentine, David L.; Fiebig, Jens; Luhmann, Andrew J.; Seyfried, William E.; Etiope, Giuseppe; Schoell, Martin; Inskeep, William P.; Moran, James J.; Kitchen, Nami

    2017-11-01

    The isotopic composition of methane is of longstanding geochemical interest, with important implications for understanding hydrocarbon systems, atmospheric greenhouse gas concentrations, the global carbon cycle, and life in extreme environments. Recent analytical developments focusing on multiply substituted isotopologues (‘clumped isotopes’) are opening a potentially valuable new window into methane geochemistry. When methane forms in internal isotopic equilibrium, clumped isotopes can provide a direct record of formation temperature, making this property particularly valuable for identifying different methane origins. However, it has also become clear that in certain settings methane clumped isotope measurements record kinetic rather than equilibrium isotope effects. Here we present a substantially expanded dataset of methane clumped isotope analyses, and provide a synthesis of the current interpretive framework for this parameter. We review different processes affecting methane clumped isotope compositions, describe the relationships between conventional isotope and clumped isotope data, and summarize the types of information that this measurement can provide in different Earth and planetary environments.

  9. The Global Network of Isotopes in Precipitation after 55 years: assessing past, present and future developments

    Science.gov (United States)

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

    2015-04-01

    The Global Network of Isotopes in Precipitation (GNIP) is a global observation programme operated by the International Atomic Energy Agency (IAEA), in cooperation with the World Meteorological Organization (WMO) and more than 100 contributing institutions worldwide. GNIP has been the primary repository for baseline stable (δ18O, δ2H) and radioactive (3H) isotope data since its foundation in 1960. The impetus for GNIP was the monitoring of radioactive fallout from atmospheric thermonuclear testing and resulting tritium levels of precipitation, but tritium together with stable isotopes was recognized as a key to understanding hydrological processes. Later, new applications were developed focusing on hydrometeorology and paleoclimatic research. Increasingly, GNIP data are being used more widely in ecological and forensic investigations, e.g. for tracking of migratory animals. The GNIP database comprises more than 135,000 isotopic records (δ18O: 63,000; δ2H: 55,000; 3H: 63,000) of monthly composite precipitation samples from more than 1,000 stations worldwide. About 300 stations are currently active for stable isotopes and ca. 100 for tritium. Data for most of the active stations is available up to 2013. Several national isotopic observation networks (e.g. in Austria, Australia, China or the United States of America) exist besides GNIP, complementing precipitation isotope data at national levels. The spatially and temporally discrete nature of the GNIP dataset induces coverage gaps. Recently, highly-resolved gridded datasets were established to help overcome this deficiency through geostatistical prediction models. These 'isoscape' (isotopic landscapes) are based on combinations of multiple regression and interpolation methods, with a range of parameterization available at regional and global levels. Attempts to bridge the gap between 'one-size-fits-all' global parameterization and improved predictions at regional and local levels led to the establishment of a

  10. Isotope separation

    International Nuclear Information System (INIS)

    Eerkens, J.W.

    1979-01-01

    A method of isotope separation is described which involves the use of a laser photon beam to selectively induce energy level transitions of an isotope molecule containing the isotope to be separated. The use of the technique for 235 U enrichment is demonstrated. (UK)

  11. Development and validation of an analytical method for the determination of lead isotopic composition using ICP-QMS

    OpenAIRE

    Rodríguez-Salazar, M. T.; Morton Bermea, O.; Hernández-Álvarez, E.; García-Arreola, M. E.; Ortuño-Arzate, M. T.

    2010-01-01

    This work reports a method for the precise and accurate determination of Pb isotope composition in soils and geological matrices by ICP-QMS. Three reference materials (AGV-2, SRM 2709 and JSO-1) were repeatedly measured, using ICP-QMS instruments in order to assess the quality of this analytical procedure. Mass discrimination was evaluated for Pb/Pb with Pb isotope reference material NIST SRM 981, and the correction applied to the above mentioned reference materials to achieve good accuracy o...

  12. Kinetic isotope effects and how to describe them

    Directory of Open Access Journals (Sweden)

    Konstantin Karandashev

    2017-11-01

    Full Text Available We review several methods for computing kinetic isotope effects in chemical reactions including semiclassical and quantum instanton theory. These methods describe both the quantization of vibrational modes as well as tunneling and are applied to the ⋅H + H2 and ⋅H + CH4 reactions. The absolute rate constants computed with the semiclassical instanton method both using on-the-fly electronic structure calculations and fitted potential-energy surfaces are also compared directly with exact quantum dynamics results. The error inherent in the instanton approximation is found to be relatively small and similar in magnitude to that introduced by using fitted surfaces. The kinetic isotope effect computed by the quantum instanton is even more accurate, and although it is computationally more expensive, the efficiency can be improved by path-integral acceleration techniques. We also test a simple approach for designing potential-energy surfaces for the example of proton transfer in malonaldehyde. The tunneling splittings are computed, and although they are found to deviate from experimental results, the ratio of the splitting to that of an isotopically substituted form is in much better agreement. We discuss the strengths and limitations of the potential-energy surface and based on our findings suggest ways in which it can be improved.

  13. Non-isothermal kinetics model to predict accurate phase transformation and hardness of 22MnB5 boron steel

    Energy Technology Data Exchange (ETDEWEB)

    Bok, H.-H.; Kim, S.N.; Suh, D.W. [Graduate Institute of Ferrous Technology, POSTECH, San 31, Hyoja-dong, Nam-gu, Pohang, Gyeongsangbuk-do (Korea, Republic of); Barlat, F., E-mail: f.barlat@postech.ac.kr [Graduate Institute of Ferrous Technology, POSTECH, San 31, Hyoja-dong, Nam-gu, Pohang, Gyeongsangbuk-do (Korea, Republic of); Lee, M.-G., E-mail: myounglee@korea.ac.kr [Department of Materials Science and Engineering, Korea University, Anam-dong, Seongbuk-gu, Seoul (Korea, Republic of)

    2015-02-25

    A non-isothermal phase transformation kinetics model obtained by modifying the well-known JMAK approach is proposed for application to a low carbon boron steel (22MnB5) sheet. In the modified kinetics model, the parameters are functions of both temperature and cooling rate, and can be identified by a numerical optimization method. Moreover, in this approach the transformation start and finish temperatures are variable instead of the constants that depend on chemical composition. These variable reference temperatures are determined from the measured CCT diagram using dilatation experiments. The kinetics model developed in this work captures the complex transformation behavior of the boron steel sheet sample accurately. In particular, the predicted hardness and phase fractions in the specimens subjected to a wide range of cooling rates were validated by experiments.

  14. Properties of Fe, Ni and Zn isotopes near the drip-lines

    International Nuclear Information System (INIS)

    Tarasov, V.N.; Tarasaov, D.V.; Gridnev, K.A.; Gridnev, D.K.; Kartavenko, V.G.; Greiner, W.

    2008-01-01

    The position of the neutron and proton drip-lines as well as properties of the isotopes Fe, Ni and Zn with neutron excess and neutron deficit are studied within the Hartree–Fock approach with the Skyrme interaction (Ska, SkM*, Sly4). The pairing is taken into account on the basis of the BCS approach with the pairing constant G = (19.5/A)[1 ± 0.51(N-Z)/A]. Our calculations predict that for Ni isotopes around N = 62 there appears a sudden increase of the deformation parameter up to β = 0.4. The zone with such big deformation, where Ni isotopes are stable against one neutron emission stretches up to N = 78. The magic numbers effects for the isotopes 48 Ni, 56 Ni, 78 Ni, 110 Ni are discussed. The universality of the reasons standing behind the enhancement of stability of the isotopes 40 O and 110 Ni which are beyond the drip-line is demonstrated. Calculated values of the two-neutron separation energy, and proton and neutron root mean square radii for the chain of Ni isotopes show a good agreement with existing Hartree–Fock–Bogoliubov calculations of these values. (author)

  15. A stable isotope-based approach to tropical dendroclimatology

    Science.gov (United States)

    Evans, Michael N.; Schrag, Daniel P.

    2004-08-01

    We describe a strategy for development of chronological control in tropical trees lacking demonstrably annual ring formation, using high resolution δ 18O measurements in tropical wood. The approach applies existing models of the oxygen isotopic composition of alpha-cellulose (Roden et al., 2000), a rapid method for cellulose extraction from raw wood (Brendel et al., 2000), and continuous flow isotope ratio mass spectrometry (Brenna et al., 1998) to develop proxy chronological, rainfall and growth rate estimates from tropical trees lacking visible annual ring structure. Consistent with model predictions, pilot datasets from the temperate US and Costa Rica having independent chronological control suggest that observed cyclic isotopic signatures of several permil (SMOW) represent the annual cycle of local rainfall and relative humidity. Additional data from a plantation tree of known age from ENSO-sensitive northwestern coastal Peru suggests that the 1997-8 ENSO warm phase event was recorded as an 8‰ anomaly in the δ 18O of α-cellulose. The results demonstrate reproducibility of the stable isotopic chronometer over decades, two different climatic zones, and three tropical tree genera, and point to future applications in paleoclimatology.

  16. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

    Science.gov (United States)

    Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

    2018-04-01

    Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

  17. Effect of computational grid on accurate prediction of a wind turbine rotor using delayed detached-eddy simulations

    Energy Technology Data Exchange (ETDEWEB)

    Bangga, Galih; Weihing, Pascal; Lutz, Thorsten; Krämer, Ewald [University of Stuttgart, Stuttgart (Germany)

    2017-05-15

    The present study focuses on the impact of grid for accurate prediction of the MEXICO rotor under stalled conditions. Two different blade mesh topologies, O and C-H meshes, and two different grid resolutions are tested for several time step sizes. The simulations are carried out using Delayed detached-eddy simulation (DDES) with two eddy viscosity RANS turbulence models, namely Spalart- Allmaras (SA) and Menter Shear stress transport (SST) k-ω. A high order spatial discretization, WENO (Weighted essentially non- oscillatory) scheme, is used in these computations. The results are validated against measurement data with regards to the sectional loads and the chordwise pressure distributions. The C-H mesh topology is observed to give the best results employing the SST k-ω turbulence model, but the computational cost is more expensive as the grid contains a wake block that increases the number of cells.

  18. Combining first-principles and data modeling for the accurate prediction of the refractive index of organic polymers

    Science.gov (United States)

    Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

    2018-06-01

    Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3-1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that can guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and a highly economical path to determining the RI values for a wide range of organic polymers.

  19. A theoretical study of cluster radioactivity in platinum isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Joseph, Deepthy Maria; Ashok, Nithu; Joseph, Antony [University of Calicut, Department of Physics, Malappuram, Kerala (India)

    2018-01-15

    The probable cluster decay modes in platinum isotopes are predicted with the help of effective liquid drop model. The calculated half-lives are compared with those of universal decay law model and with the experimental data. The investigation affirms the decisive role of neutron magicity in the phenomenon of cluster radioactivity. It is found that the probability of cluster emission decreases with the increase in the neutron number of parent nucleus. Geiger-Nuttall plots of the probable decay modes show linear behaviour, which in turn leads to the equation for logarithmic half-life for the clusters emitted from Pt isotopes. (orig.)

  20. Early History of Heavy Isotope Research at Berkeley

    Energy Technology Data Exchange (ETDEWEB)

    Glenn T. Seaborg

    1976-06-01

    I have had the idea for some time that it would be interesting and worthwhile to put together an account of the early work on heavy isotopes at Berkeley. Of a special interest is the discovery of plutonium (atomic number 94) and the isotope U{sup 233}, and the demonstration of their fission with slow neutrons. This work served as a prelude to the subsequent Plutonium Project (Metallurgical Project) centered at the University of Chicago, in connection with which I have also had the idea of putting together a history of the work of my chemistry group. I have decided that it would be an interesting challenge to write this account on a day-to-day basis in a style that would be consistent with the entries having been written at the end of each day. The aim would be to make this history as accurate as possible by going back to the original records and using them with meticulous care.

  1. Isotopic separation

    International Nuclear Information System (INIS)

    Castle, P.M.

    1979-01-01

    This invention relates to molecular and atomic isotope separation and is particularly applicable to the separation of 235 U from other uranium isotopes including 238 U. In the method described a desired isotope is separated mechanically from an atomic or molecular beam formed from an isotope mixture utilising the isotropic recoil momenta resulting from selective excitation of the desired isotope species by radiation, followed by ionization or dissociation by radiation or electron attachment. By forming a matrix of UF 6 molecules in HBr molecules so as to collapse the V 3 vibrational mode of the UF 6 molecule the 235 UF 6 molecules are selectively excited to promote reduction of UF 6 molecules containing 235 U and facilitate separation. (UK)

  2. Coupled thermochemical, isotopic evolution and heat transfer simulations in highly irradiated UO{sub 2} nuclear fuel

    Energy Technology Data Exchange (ETDEWEB)

    Piro, M.H.A., E-mail: markuspiro@gmail.com [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Banfield, J. [Nuclear Engineering Department, University of Tennessee, Knoxville, TN (United States); Clarno, K.T., E-mail: clarnokt@ornl.gov [Reactor and Nuclear Systems Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Simunovic, S. [Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Besmann, T.M. [Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN (United States); Lewis, B.J.; Thompson, W.T. [Department of Chemistry and Chemical Engineering, Royal Military College of Canada, Kingston, ON (Canada)

    2013-10-15

    Predictive capabilities for simulating irradiated nuclear fuel behavior are enhanced in the current work by coupling thermochemistry, isotopic evolution and heat transfer. Thermodynamic models that are incorporated into this framework not only predict the departure from stoichiometry of UO{sub 2}, but also consider dissolved fission and activation products in the fluorite oxide phase, noble metal inclusions, secondary oxides including uranates, zirconates, molybdates and the gas phase. Thermochemical computations utilize the spatial and temporal evolution of the fission and activation product inventory in the pellet, which is typically neglected in nuclear fuel performance simulations. Isotopic computations encompass the depletion, decay and transmutation of more than 2000 isotopes that are calculated at every point in space and time. These computations take into consideration neutron flux depression and the increased production of fissile plutonium near the fuel pellet periphery (i.e., the so-called “rim effect”). Thermochemical and isotopic predictions are in very good agreement with reported experimental measurements of highly irradiated UO{sub 2} fuel with an average burnup of 102 GW d t(U){sup −1}. Simulation results demonstrate that predictions are considerably enhanced when coupling thermochemical and isotopic computations in comparison to empirical correlations. Notice: This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.

  3. Application of heavy stable isotopes in forensic isotope geochemistry: A review

    International Nuclear Information System (INIS)

    Aggarwal, Jugdeep; Habicht-Mauche, Judith; Juarez, Chelsey

    2008-01-01

    Light stable isotopes have been used for many years to characterize the source and transport of materials. More recently heavy isotope systems such as Sr, Nd and Pb have been added to this list in order to aid source identification. With the advent of multiple collector ICP-MS, the range of isotopic tools now available has increased considerably, however, until the isotope systematics of these new non-traditional isotope systems have become better understood, they will not be as useful in characterizing material source and transportation. Applications using heavy metal stable isotopes (mostly traditional heavy isotopes) have reached most avenues in science, including earth sciences, archaeology, anthropology, animal physiology, ecology and toxicology. This field will continue to grow as new applications are developed and techniques become simpler and quicker. This paper provides a review of how this field has grown and presents two new applications using Pb and Sr isotopes in glazes to determine the source of ore used in glazes, and using Sr isotopes to determine the origin of undocumented deceased Mexican border crossers

  4. Application of heavy stable isotopes in forensic isotope geochemistry: A review

    Energy Technology Data Exchange (ETDEWEB)

    Aggarwal, Jugdeep [W.M. Keck Isotope Laboratory, Department of Earth Sciences, University of California, Santa Cruz, CA 95064 (United States)], E-mail: jaggarwal@pmc.ucsc.edu; Habicht-Mauche, Judith; Juarez, Chelsey [Department of Anthropology, University of California, Santa Cruz, CA 95064 (United States)

    2008-09-15

    Light stable isotopes have been used for many years to characterize the source and transport of materials. More recently heavy isotope systems such as Sr, Nd and Pb have been added to this list in order to aid source identification. With the advent of multiple collector ICP-MS, the range of isotopic tools now available has increased considerably, however, until the isotope systematics of these new non-traditional isotope systems have become better understood, they will not be as useful in characterizing material source and transportation. Applications using heavy metal stable isotopes (mostly traditional heavy isotopes) have reached most avenues in science, including earth sciences, archaeology, anthropology, animal physiology, ecology and toxicology. This field will continue to grow as new applications are developed and techniques become simpler and quicker. This paper provides a review of how this field has grown and presents two new applications using Pb and Sr isotopes in glazes to determine the source of ore used in glazes, and using Sr isotopes to determine the origin of undocumented deceased Mexican border crossers.

  5. Calculation of the isotope concentrations, source terms and radiation shielding of the SAFARI-1 irradiation products

    International Nuclear Information System (INIS)

    Stoker, C.C.; Ball, G.

    2000-01-01

    The ever increasing expansion of the irradiation product portfolio of the SAFARI-1 reactor leads to the need to routinely calculate the radio-isotope concentrations and source terms for the materials irradiated in the reactor accurately. In addition to this, the required shielding for the transportation and processing of these irradiation products needs to be determined. In this paper the calculational methodology applied is described with special attention given to the spectrum dependence of the one-group cross sections of selected SAFARI-1 irradiation materials and the consequent effect on the determination of the isotope concentrations and source terms. Comparisons of the calculated isotopic concentrations and dose rates with experimental analysis and measurements provide confidence in the calculational methodologies and data used. (author)

  6. U and Pb isotope analysis of uraninite and galena by ion microprobe

    Energy Technology Data Exchange (ETDEWEB)

    Evins, L.Z.; Sunde, T.; Schoeberg, H. [Swedish Museum of Natural History, Stockholm (Sweden). Laboratory for Isotope Geology; Fayek, M. [Univ. of Tennessee, Knoxville, TN (United States). Dept. of Geological Sciences

    2001-10-01

    Accurate isotopic analysis of minerals by ion microprobe, or SIMS (Secondary Ion Mass Spectrometry) usually requires a standard to correct for instrumental mass bias effects that occur during analysis. We have calibrated two uraninite crystals and one galena crystal to be used as ion probe standards. As part of this study we describe the analytical procedures and problems encountered while trying to establish fractionation factors for U and Pb isotopes measured in galena and uraninite. Only the intra-element isotopic mass fractionation is considered and not the interelement fractionation. Galena and uraninite were analysed with TIMS (Thermal Ionisation Mass Spectrometry) prior to SIMS. One uraninite crystal (P88) comes from Sweden and is ca 900 Ma old, the other from Maine, USA (LAMNH-30222) and is ca 350 Ma old. The galena sample comes from the Paleoproterozoic ore district Bergslagen in Sweden. SIMS analyses were performed at two different laboratories: the NORDSM facility in Stockholm, which has a high resolution Cameca IMS 1270 ion microprobe, and the Oak Ridge National Laboratory (ORNL) in Tennessee, which has a Cameca IMS 4f ion microprobe. The results show that during the analysis of galena, Pb isotopes fractionate in favour of the lighter isotope by as much as 0.5%/amu. A Pb isotope fractionation factor for uraninite was more difficult to calculate, probably due to the formation of hydride interferences encountered during analysis with the Cameca IMS 1270 ion microprobe. However, drying the sample in vacuum prior to analysis, and using high-energy filtering and a cold trap during analysis can minimise these hydride interferences. A large fractionation of U isotopes of ca 1.4%/amu in favour of the lighter isotope was calculated for uraninite.

  7. U and Pb isotope analysis of uraninite and galena by ion microprobe

    International Nuclear Information System (INIS)

    Evins, L.Z.; Sunde, T.; Schoeberg, H.; Fayek, M.

    2001-10-01

    Accurate isotopic analysis of minerals by ion microprobe, or SIMS (Secondary Ion Mass Spectrometry) usually requires a standard to correct for instrumental mass bias effects that occur during analysis. We have calibrated two uraninite crystals and one galena crystal to be used as ion probe standards. As part of this study we describe the analytical procedures and problems encountered while trying to establish fractionation factors for U and Pb isotopes measured in galena and uraninite. Only the intra-element isotopic mass fractionation is considered and not the interelement fractionation. Galena and uraninite were analysed with TIMS (Thermal Ionisation Mass Spectrometry) prior to SIMS. One uraninite crystal (P88) comes from Sweden and is ca 900 Ma old, the other from Maine, USA (LAMNH-30222) and is ca 350 Ma old. The galena sample comes from the Paleoproterozoic ore district Bergslagen in Sweden. SIMS analyses were performed at two different laboratories: the NORDSM facility in Stockholm, which has a high resolution Cameca IMS 1270 ion microprobe, and the Oak Ridge National Laboratory (ORNL) in Tennessee, which has a Cameca IMS 4f ion microprobe. The results show that during the analysis of galena, Pb isotopes fractionate in favour of the lighter isotope by as much as 0.5%/amu. A Pb isotope fractionation factor for uraninite was more difficult to calculate, probably due to the formation of hydride interferences encountered during analysis with the Cameca IMS 1270 ion microprobe. However, drying the sample in vacuum prior to analysis, and using high-energy filtering and a cold trap during analysis can minimise these hydride interferences. A large fractionation of U isotopes of ca 1.4%/amu in favour of the lighter isotope was calculated for uraninite

  8. Feasibility study of plutonium isotopic analysis of resin beads by nondestructive gamma-ray spectroscopy

    International Nuclear Information System (INIS)

    Li, T.K.

    1985-01-01

    We have initiated a feasibility study on the use of nondestructive low-energy gamma-ray spectroscopy for plutonium isotopic analysis on resin beads. Seven resin bead samples were measured, with each sample containing an average of 9 μg of plutonium; the isotopic compositions of the samples varied over a wide range. The gamma-ray spectroscopy results, obtained from 4-h counting-time measurements, were compared with mass spectrometry results. The average ratios of gamma-ray spectroscopy to mass spectrometry were 1.014 +- 0.025 for 238 Pu/ 239 Pu, 0.996 +- 0.018 for 240 Pu/ 239 Pu, and 0.980 +- 0.038 for 241 Pu/ 239 Pu. The rapid, automated, and accurate nondestructive isotopic analysis of resin beads may be very useful to process technicians and International Atomic Energy Agency inspectors. 3 refs., 1 fig., 3 tabs

  9. Hartree-Fock calculation of nuclear binding energy of sodium isotopes

    International Nuclear Information System (INIS)

    Campi, X.; Flocard, H.

    1975-01-01

    Mass spectrometer measurements of the neutron rich sodium isotopes show a sudden increase at 31 Na in the values of the two neutron separation energies. The spherical shell model naturally predicts a sudden decrease at 32 Na after the N=20 shell closure. It is proposed that the explanation for this disagreement lies in the fact that sodium isotopes in this mass region are strongly deformed due to the filling of negative parity orbitals from the 1f(7/2) shell. Hartree-Fock calculations are presented in support of this conjecture [fr

  10. Measurement of fission yields far from the center of isotopic distributions in the thermal neutron fission of 235U

    International Nuclear Information System (INIS)

    Shmid, M.

    1979-08-01

    The main purpose of this work was to measure independent yields, in the thermal neutron fission of 235 U, of fission products which lie far from the centers of the isotopic and isobaric yield distributions. These measurements were used to test the predictions of semi-empirical systematics of fission yields and theoretical fission models. Delay times were measured as a function of temperature in the range 1200-2000degC. The very low delay times achieved in the present work permitted expanding the measurable region to the isotopes 147 , 148 Cs and 99 Rb which are of special interest in the present work. The delay times of Sr and Ba isotopes achieved were more than two orders of magnitude lower than values reported in the literature and thus short-lived isotopes of these elements could be separated for the first time by mass spectrometry. The half-lives of 147 Ba, 148 Ba, 149 La and 149 Ce were measured for the first time. The isotopic distributions of fission yields were measured for the elements Rb, Sr, Cs and Ba in the thermal neutron fission of 235 U, those of 99 Rb, 147 Cs and 148 Cs having been measured for the first time. A comparison of the experimental yields with the predictions of the currently accepted semi-empirical systematics of fission yields, which is the odd-even effect systematics, shows that the systematics succeeds in accounting for the strong odd-even proton effect and the weaker odd-even neutron effect and also in predicting the shape of the distributions in the central region. It is shown that prompt neutron emission broadens the distribution only slightly in the wing of heavy isotopes and more significantly in the wing of light isotopes. But the effect of prompt neutron emission cannot explain the large discrepancies existing between the predictions of fission models and the experimentally measured fission yield in the wings of the isotopic distributions. (B.G.)

  11. Direct uranium isotope ratio analysis of single micrometer-sized glass particles

    International Nuclear Information System (INIS)

    Kappel, Stefanie; Boulyga, Sergei F.; Prohaska, Thomas

    2012-01-01

    We present the application of nanosecond laser ablation (LA) coupled to a ‘Nu Plasma HR’ multi collector inductively coupled plasma mass spectrometer (MC-ICP-MS) for the direct analysis of U isotope ratios in single, 10–20 μm-sized, U-doped glass particles. Method development included studies with respect to (1) external correction of the measured U isotope ratios in glass particles, (2) the applied laser ablation carrier gas (i.e. Ar versus He) and (3) the accurate determination of lower abundant 236 U/ 238 U isotope ratios (i.e. 10 −5 ). In addition, a data processing procedure was developed for evaluation of transient signals, which is of potential use for routine application of the developed method. We demonstrate that the developed method is reliable and well suited for determining U isotope ratios of individual particles. Analyses of twenty-eight S1 glass particles, measured under optimized conditions, yielded average biases of less than 0.6% from the certified values for 234 U/ 238 U and 235 U/ 238 U ratios. Experimental results obtained for 236 U/ 238 U isotope ratios deviated by less than −2.5% from the certified values. Expanded relative total combined standard uncertainties U c (k = 2) of 2.6%, 1.4% and 5.8% were calculated for 234 U/ 238 U, 235 U/ 238 U and 236 U/ 238 U, respectively. - Highlights: ► LA-MC-ICP-MS was fully validated for the direct analysis of individual particles. ► Traceability was established by using an IRMM glass particle reference material. ► Measured U isotope ratios were in agreement with the certified range. ► A comprehensive total combined uncertainty evaluation was performed. ► The analysis of 236 U/ 238 U isotope ratios was improved by using a deceleration filter.

  12. Predicting accurate absolute binding energies in aqueous solution

    DEFF Research Database (Denmark)

    Jensen, Jan Halborg

    2015-01-01

    Recent predictions of absolute binding free energies of host-guest complexes in aqueous solution using electronic structure theory have been encouraging for some systems, while other systems remain problematic. In this paper I summarize some of the many factors that could easily contribute 1-3 kcal......-represented by continuum models. While I focus on binding free energies in aqueous solution the approach also applies (with minor adjustments) to any free energy difference such as conformational or reaction free energy differences or activation free energies in any solvent....

  13. Concerns about Quadrupole ICP-MS Lead Isotopic Data and Interpretations in the Environment and Health Fields

    Directory of Open Access Journals (Sweden)

    Brian Gulson

    2018-04-01

    Full Text Available There has been a massive increase in recent years of the use of lead (Pb isotopes in attempts to better understand sources and pathways of Pb in the environment and in man or experimental animals. Unfortunately, there have been many cases where the quality of the isotopic data, especially that obtained by quadrupole inductively coupled plasma mass spectrometry (Q-ICP-MS, are questionable, resulting in questionable identification of potential sources, which, in turn, impacts study interpretation and conclusions. We present several cases where the isotopic data have compromised interpretation because of the use of only the major isotopes 208Pb/206Pb and 207Pb/206Pb, or their graphing in other combinations. We also present some examples comparing high precision data from thermal ionization (TIMS or multi-collector plasma mass spectrometry (MC-ICP-MS to illustrate the deficiency in the Q-ICP-MS data. In addition, we present cases where Pb isotopic ratios measured on Q-ICP-MS are virtually impossible for terrestrial samples. We also evaluate the Pb isotopic data for rat studies, which had concluded that Pb isotopic fractionation occurs between different organs and suggest that this notion of biological fractionation of Pb as an explanation for isotopic differences is not valid. Overall, the brief review of these case studies shows that Q-ICP-MS as commonly practiced is not a suitable technique for precise and accurate Pb isotopic analysis in the environment and health fields.

  14. Concerns about Quadrupole ICP-MS Lead Isotopic Data and Interpretations in the Environment and Health Fields.

    Science.gov (United States)

    Gulson, Brian; Kamenov, George D; Manton, William; Rabinowitz, Michael

    2018-04-11

    There has been a massive increase in recent years of the use of lead (Pb) isotopes in attempts to better understand sources and pathways of Pb in the environment and in man or experimental animals. Unfortunately, there have been many cases where the quality of the isotopic data, especially that obtained by quadrupole inductively coupled plasma mass spectrometry (Q-ICP-MS), are questionable, resulting in questionable identification of potential sources, which, in turn, impacts study interpretation and conclusions. We present several cases where the isotopic data have compromised interpretation because of the use of only the major isotopes 208 Pb/ 206 Pb and 207 Pb/ 206 Pb, or their graphing in other combinations. We also present some examples comparing high precision data from thermal ionization (TIMS) or multi-collector plasma mass spectrometry (MC-ICP-MS) to illustrate the deficiency in the Q-ICP-MS data. In addition, we present cases where Pb isotopic ratios measured on Q-ICP-MS are virtually impossible for terrestrial samples. We also evaluate the Pb isotopic data for rat studies, which had concluded that Pb isotopic fractionation occurs between different organs and suggest that this notion of biological fractionation of Pb as an explanation for isotopic differences is not valid. Overall, the brief review of these case studies shows that Q-ICP-MS as commonly practiced is not a suitable technique for precise and accurate Pb isotopic analysis in the environment and health fields.

  15. Study on isotopic distribution produced by nucleus-nucleus collisions with modified SAA model

    International Nuclear Information System (INIS)

    Zhong Chen; Fang Deqing; Cai Xiangzhou; Shen Wenqing; Zhang Huyong; Wei Yibin; Ma Yugang

    2003-01-01

    Base on Brohm's Statistic-Ablation-Abrasion (SAA) model, the modified SAA model was developed via introducing the isospin dependence of nucleon distribution in nucleus and parameterized formulas for nucleon-nucleon cross section in nuclear matter. It can simulate well the isotopic distribution at both high and intermediate energies. By the improvement of computational method, the range of calculation of isotopic distribution can be increased from three order magnitude to eight order magnitude (even higher). It can reproduce experimental data and predict the isotopic distribution for very far from stability line which is very important from experimental viewpoint

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

    Science.gov (United States)

    Moerdijk-Poortvliet, Tanja C W; Schierbeek, Henk; Houtekamer, Marco; van Engeland, Tom; Derrien, Delphine; Stal, Lucas J; Boschker, Henricus T S

    2015-07-15

    We compared gas chromatography/isotope ratio mass spectrometry (GC/IRMS) and liquid chromatography/isotope ratio mass spectrometry (LC/IRMS) for the measurement of δ(13)C 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. GC/IRMS with the aldonitrile penta-acetate (ANPA) derivatisation method was compared with LC/IRMS without derivatisation. A large number of glucose standards and a variety of natural samples were analysed for five neutral carbohydrates at natural abundance as well as at (13)C-enriched levels. Gas chromatography/chemical ionisation mass spectrometry (GC/CIMS) was applied to check for incomplete derivatisation of the carbohydrate, which would impair the accuracy of the GC/IRMS method. The LC/IRMS technique provided excellent precision (±0.08‰ and ±3.1‰ at natural abundance and enrichment levels, respectively) for the glucose standards and this technique proved to be superior to GC/IRMS (±0.62‰ and ±19.8‰ at natural abundance and enrichment levels, respectively). For GC/IRMS measurements the derivatisation correction and the conversion of carbohydrates into CO2 had a considerable effect on the measured δ(13)C values. However, we did not find any significant differences in the accuracy of the two techniques over the full range of natural δ(13)C abundances and (13)C-labelled glucose. The difference in the performance of GC/IRMS and LC/IRMS diminished when the δ(13)C values were measured in natural samples, because the chromatographic performance and background correction became critical factors, particularly for LC/IRMS. The derivatisation of carbohydrates for the GC/IRMS method was complete. Although both LC/IRMS and GC/IRMS are reliable techniques for compound-specific stable carbon isotope analysis of carbohydrates (provided that derivatisation is complete and the

  17. Silicon isotope ratio measurements by inductively coupled plasma tandem mass spectrometry for alteration studies of nuclear waste glasses.

    Science.gov (United States)

    Gourgiotis, Alkiviadis; Ducasse, Thomas; Barker, Evelyne; Jollivet, Patrick; Gin, Stéphane; Bassot, Sylvain; Cazala, Charlotte

    2017-02-15

    High-level, long-lived nuclear waste arising from spent fuel reprocessing is vitrified in silicate glasses for final disposal in deep geologic formations. In order to better understand the mechanisms driving glass dissolution, glass alteration studies, based on silicon isotope ratio monitoring of 29 Si-doped aqueous solutions, were carried out in laboratories. This work explores the capabilities of the new type of quadrupole-based ICP-MS, the Agilent 8800 tandem quadrupole ICP-MS/MS, for accurate silicon isotope ratio determination for alteration studies of nuclear waste glasses. In order to avoid silicon polyatomic interferences, a new analytical method was developed using O 2 as the reaction gas in the Octopole Reaction System (ORS), and silicon isotopes were measured in mass-shift mode. A careful analysis of the potential polyatomic interferences on SiO + and SiO 2 + ion species was performed, and we found that SiO + ion species suffer from important polyatomic interferences coming from the matrix of sample and standard solutions (0.5M HNO 3 ). For SiO 2 + , no interferences were detected, and thus, these ion species were chosen for silicon isotope ratio determination. A number of key settings for accurate isotope ratio analysis like, detector dead time, integration time, number of sweeps, wait time offset, memory blank and instrumental mass fractionation, were considered and optimized. Particular attention was paid to the optimization of abundance sensitivity of the quadrupole mass filter before the ORS. We showed that poor abundance sensitivity leads to a significant shift of the data away from the Exponential Mass Fractionation Law (EMFL) due to the spectral overlaps of silicon isotopes combined with different oxygen isotopes (i.e. 28 Si 16 O 18 O + , 30 Si 16 O 16 O + ). The developed method was validated by measuring a series of reference solutions with different 29 Si enrichment. Isotope ratio trueness, uncertainty and repeatability were found to be

  18. Direct uranium isotope ratio analysis of single micrometer-sized glass particles.

    Science.gov (United States)

    Kappel, Stefanie; Boulyga, Sergei F; Prohaska, Thomas

    2012-11-01

    We present the application of nanosecond laser ablation (LA) coupled to a 'Nu Plasma HR' multi collector inductively coupled plasma mass spectrometer (MC-ICP-MS) for the direct analysis of U isotope ratios in single, 10-20 μm-sized, U-doped glass particles. Method development included studies with respect to (1) external correction of the measured U isotope ratios in glass particles, (2) the applied laser ablation carrier gas (i.e. Ar versus He) and (3) the accurate determination of lower abundant (236)U/(238)U isotope ratios (i.e. 10(-5)). In addition, a data processing procedure was developed for evaluation of transient signals, which is of potential use for routine application of the developed method. We demonstrate that the developed method is reliable and well suited for determining U isotope ratios of individual particles. Analyses of twenty-eight S1 glass particles, measured under optimized conditions, yielded average biases of less than 0.6% from the certified values for (234)U/(238)U and (235)U/(238)U ratios. Experimental results obtained for (236)U/(238)U isotope ratios deviated by less than -2.5% from the certified values. Expanded relative total combined standard uncertainties U(c) (k = 2) of 2.6%, 1.4% and 5.8% were calculated for (234)U/(238)U, (235)U/(238)U and (236)U/(238)U, respectively. Copyright © 2012 Elsevier Ltd. All rights reserved.

  19. Revisiting climate changes. Isotope studies open scientific windows to the past

    International Nuclear Information System (INIS)

    Gibson, John; Aggarwal, Pradeep

    2001-01-01

    Earlier this year, scientists warned that 'an increasing body of observations gives a collective picture of a warming world and other changes in the climate system'. The conclusion came from the third assessment report of the Intergovernmental Panel on Climate Change (IPCC). Today, it is widely accepted that recent warning is largely a product of enhanced greenhouse gas concentrations in the atmosphere derived from post-industrial combustion of fossil fuels and biomass energy sources. However, great uncertainty remains regarding the causal relationships between specific parameters and climate phenomena, and regarding the impacts of climate change on the earth's water cycle. The science of climate change is dynamic. The IAEA contributes to studies via coordination of climate research, participation and support for international scientific programmes, and dissemination of isotope technology and applications. The third quadrennial scientific gathering on the use of isotopes for studying environmental change was held at the IAEA in Vienna 23-27 April 2001. The Conference - attended by 150 experts from 38 countries and seven international organizations - served as an important forum for presentation of results, discussion of ideas and concepts, establishment of international collaboration, and identification of avenues for future research. Selected highlights of issues discussed include: Isotopes are being used as validation tools for predicting impacts of deforestation of the Amazon Basin and for examining the past isotope signals of El Nino events; Isotope signatures in ice cores from low-latitude environments are showing similar temperature signals to polar ice cores,suggesting widespread (global) changes in the past; Isotopes are being used in the World Ocean Circulation Experiment to trace the movement, mixing and residence time of oceanic circulation patterns. Changes in ocean circulation are one of the most important factors controlling the variability of the

  20. Prospects and Challenges in tropical isotope dendroclimatology

    Science.gov (United States)

    Evans, M. N.; Anchukaitis, K. J.; White, S. R.; Ektvedt, T. M.; Penniston, R. C.; Rheaume, M. M.; Bowman, D. M.

    2008-12-01

    We review a stable isotope-based approach to the development, modeling, interpretation, and analysis of hydrometeorological estimates from tropical trees. The strategy overcomes the common problem of missing, intermittent or non-annual ring structure in tropical trees by relying instead on the observation of the annual wet-dry seasonality typical to tropical environments as mirrored in the oxygen isotopic composition of wood-derived α-cellulose. We explore regions for which forward modeling of the proxy system would expect us to resolve hydrometeorological variations associated with the El Niño-Southern Oscillation (ENSO) phenomenon, rather than being limited to regions with tree species or environments producing verifiable annual ring chronologies. A modified protocol allows for rapid, simple and non-toxic micro-extraction of pure α-cellulose, which is isotopically indistinguishable from that produced by more classical means. We describe a new reactor for the pyrolysis of α-cellulose in an induction heater, which permits isotopic analysis of α-cellulose samples as small as 30μg, and as many as 100 automated sample analyses per day. A forward model adapted for tropical environments can be used to test and refine the interpretation of the isotopic data, and to predict locales for which we should be able to maximize the paleoclimatic potential of future sample collections. We have found the modeled isotopic chronometer and raingage in agreement with independent chronological controls in a variety of environments and tree species in Costa Rica, Indonesia, Brazil, Peru and Australia. Development of long hydrometeorological records from the terrestrial tropics is underway not only by our group, but by a growing number of collaborators and colleagues. Together we should be able to build a network of paleoprecipitation records and better understand the linkages between tropical surface ocean temperatures and large-scale drought.

  1. Stable isotope studies

    International Nuclear Information System (INIS)

    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

  2. Radiochemical studies of neutron deficient actinide isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Williams, K.E.

    1978-04-01

    The production of neutron deficient actinide isotopes in heavy ion reactions was studied using alpha, gamma, x-ray, and spontaneous fission detection systems. A new isotope of berkelium, /sup 242/Bk, was produced with a cross-section of approximately 10 ..mu..b in reactions of boron on uranium and nitrogen on thorium. It decays by electron capture with a half-life of 7.0 +- 1.3 minutes. The alpha-branching ratio for this isotope is less than 1% and the spontaneous fission ratio is less than 0.03%. Studies of (Heavy Ion, pxn) and (Heavy Ion, ..cap alpha..xn) transfer reactions in comparison with (Heavy ion, xn) compound nucleus reactions revealed transfer reaction cross-sections equal to or greater than the compound nucleus yields. The data show that in some cases the yield of an isotope produced via a (H.I.,pxn) or (H.I.,..cap alpha..xn) reaction may be higher than its production via an xn compound nucleus reaction. These results have dire consequences for proponents of the ''Z/sub 1/ + Z/sub 2/ = Z/sub 1+2/'' philosophy. It is no longer acceptable to assume that (H.I.,pxn) and (H.I.,..cap alpha..xn) product yields are of no consequence when studying compound nucleus reactions. No evidence for spontaneous fission decay of /sup 228/Pu, /sup 230/Pu, /sup 232/Cm, or /sup 238/Cf was observed indicating that strictly empirical extrapolations of spontaneous fission half-life data is inadequate for predictions of half-lives for unknown neutron deficient actinide isotopes.

  3. Stable isotopic mass balance in sandstone-shale couplets. An example from the Neogene Pannonian Basin

    International Nuclear Information System (INIS)

    Matyas, J.; Geologisches Institut.

    1996-01-01

    Oxygen isotopic ratios of carbonate cements in the Neogene sandstones of the Pannonian Basin show distinct variations: early calcites 3-6 per mille lighter than the late calcites from the same location and depth. This shift is thought to be related to the isotopically heavy oxygen released from the mixed-layer illite/smectite during illitisation. For sandstones dominated by compactional flow, closed system mass balance calculations predict an isotopic shift comparable to that deducted from petrographic and geochemical observations. The model suggests that variations of geothermal gradient has little effect on isotopic evolution; much more significant is the sandstone: shale ratio in the couplets. (author)

  4. Defining an absolute reference frame for 'clumped' isotope studies of CO 2

    Science.gov (United States)

    Dennis, Kate J.; Affek, Hagit P.; Passey, Benjamin H.; Schrag, Daniel P.; Eiler, John M.

    2011-11-01

    We present a revised approach for standardizing and reporting analyses of multiply substituted isotopologues of CO 2 (i.e., 'clumped' isotopic species, especially the mass-47 isotopologues). Our approach standardizes such data to an absolute reference frame based on theoretical predictions of the abundances of multiply-substituted isotopologues in gaseous CO 2 at thermodynamic equilibrium. This reference frame is preferred over an inter-laboratory calibration of carbonates because it enables all laboratories measuring mass 47 CO 2 to use a common scale that is tied directly to theoretical predictions of clumping in CO 2, regardless of the laboratory's primary research field (carbonate thermometry or CO 2 biogeochemistry); it explicitly accounts for mass spectrometric artifacts rather than convolving (and potentially confusing) them with chemical fractionations associated with sample preparation; and it is based on a thermodynamic equilibrium that can be experimentally established in any suitably equipped laboratory using commonly available materials. By analyzing CO 2 gases that have been subjected to established laboratory procedures known to promote isotopic equilibrium (i.e., heated gases and water-equilibrated CO 2), and by reference to thermodynamic predictions of equilibrium isotopic distributions, it is possible to construct an empirical transfer function that is applicable to data with unknown clumped isotope signatures. This transfer function empirically accounts for the fragmentation and recombination reactions that occur in electron impact ionization sources and other mass spectrometric artifacts. We describe the protocol necessary to construct such a reference frame, the method for converting gases with unknown clumped isotope compositions to this reference frame, and suggest a protocol for ensuring that all reported isotopic compositions (e.g., Δ 47 values; Eiler and Schauble, 2004; Eiler, 2007) can be compared among different laboratories and

  5. Non-equilibrium mass transfer absorption model for the design of boron isotopes chemical exchange column

    International Nuclear Information System (INIS)

    Bai, Peng; Fan, Kaigong; Guo, Xianghai; Zhang, Haocui

    2016-01-01

    Highlights: • We propose a non-equilibrium mass transfer absorption model instead of a distillation equilibrium model to calculate boron isotopes separation. • We apply the model to calculate the needed column height to meet prescribed separation requirements. - Abstract: To interpret the phenomenon of chemical exchange in boron isotopes separation accurately, the process is specified as an absorption–reaction–desorption hybrid process instead of a distillation equilibrium model, the non-equilibrium mass transfer absorption model is put forward and a mass transfer enhancement factor E is introduced to find the packing height needed to meet the specified separation requirements with MATLAB.

  6. Raman scattering method and apparatus for measuring isotope ratios and isotopic abundances

    International Nuclear Information System (INIS)

    Harney, R.C.; Bloom, S.D.

    1978-01-01

    Raman scattering is used to measure isotope ratios and/or isotopic abundances. A beam of quasi-monochromatic photons is directed onto the sample to be analyzed, and the resulting Raman-scattered photons are detected and counted for each isotopic species of interest. These photon counts are treated mathematically to yield the desired isotope ratios or isotopic abundances

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

    International Nuclear Information System (INIS)

    1992-01-01

    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

  8. Early inner solar system origin for anomalous sulfur isotopes in differentiated protoplanets.

    Science.gov (United States)

    Antonelli, Michael A; Kim, Sang-Tae; Peters, Marc; Labidi, Jabrane; Cartigny, Pierre; Walker, Richard J; Lyons, James R; Hoek, Joost; Farquhar, James

    2014-12-16

    Achondrite meteorites have anomalous enrichments in (33)S, relative to chondrites, which have been attributed to photochemistry in the solar nebula. However, the putative photochemical reactions remain elusive, and predicted accompanying (33)S depletions have not previously been found, which could indicate an erroneous assumption regarding the origins of the (33)S anomalies, or of the bulk solar system S-isotope composition. Here, we report well-resolved anomalous (33)S depletions in IIIF iron meteorites (solar system (solar system S-isotope composition was chondritic (consistent with IAB iron meteorites, Earth, Moon, and Mars). The range of mass-independent sulfur isotope compositions may reflect spatial or temporal changes influenced by photochemical processes. A tentative correlation between S isotopes and Hf-W core segregation ages suggests that the two systems may be influenced by common factors, such as nebular location and volatile content.

  9. UNiquant, a Program for Quantitative Proteomics Analysis Using Stable Isotope Labeling

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Xin; Tolmachev, Aleksey V.; Shen, Yulei; Liu, Miao; Huang, Lin; Zhang, Zhixin; Anderson, Gordon A.; Smith, Richard D.; Chan, Wing C.; Hinrichs, Steven; Fu, Kai; Ding, Shi-Jian

    2011-03-04

    We present UNiquant, a new software program for analyzing stable isotope labeling (SIL) based quantitative proteomics data. UNiquant surpassed the performance of two other platforms, MaxQuant and Mascot Distiller, using complex proteome mixtures having either known or unknown heavy/light ratios. UNiquant is compatible with a broad spectrum of search engines and SIL methods, providing outstanding peptide pair identification and accurate measurement of the relative peptide/protein abundance.

  10. Isotope separation

    International Nuclear Information System (INIS)

    Bartlett, R.J.; Morrey, J.R.

    1978-01-01

    A method and apparatus is described for separating gas molecules containing one isotope of an element from gas molecules containing other isotopes of the same element in which all of the molecules of the gas are at the same electronic state in their ground state. Gas molecules in a gas stream containing one of the isotopes are selectively excited to a different electronic state while leaving the other gas molecules in their original ground state. Gas molecules containing one of the isotopes are then deflected from the other gas molecules in the stream and thus physically separated

  11. Coulomb excitation of neutron-rich odd-$A$ Cd isotopes

    CERN Multimedia

    Reiter, P; Kruecken, R; Gernhaeuser, R A; Kroell, T; Leske, J; Marginean, N M

    We propose to study excited states in the odd-${A}$ isotopes $^{123,125,127}$Cd by ${\\gamma}$-ray spectroscopy following "safe" Coulomb excitation. The experiment aims to determine the B(E2) values connecting excited states with the ground state as well as the long-lived (11/2$^{-}$) isomer. The proposed study profits from the unique capability of ISOLDE to produce beams containing Cd in the ground state or in the isomeric state. Our recent results on the neutron-rich even-A Cd nuclei appear to show that these nuclei may possess some collectivity beyond that calculated by modern shell-model predictions. Beyond-mean-field calculations also predict these nuclei to be weakly deformed. These facets are surprising considering their proximity to the doubly magic $^{132}$Sn. Coulomb-excitation studies of odd-${A}$ Cd isotopes may give a unique insight into the deformation-driving roles played by different orbits in this region. Such studies of the onset of collectivity become especially important in light of recent...

  12. Can Measured Synergy Excitations Accurately Construct Unmeasured Muscle Excitations?

    Science.gov (United States)

    Bianco, Nicholas A; Patten, Carolynn; Fregly, Benjamin J

    2018-01-01

    Accurate prediction of muscle and joint contact forces during human movement could improve treatment planning for disorders such as osteoarthritis, stroke, Parkinson's disease, and cerebral palsy. Recent studies suggest that muscle synergies, a low-dimensional representation of a large set of muscle electromyographic (EMG) signals (henceforth called "muscle excitations"), may reduce the redundancy of muscle excitation solutions predicted by optimization methods. This study explores the feasibility of using muscle synergy information extracted from eight muscle EMG signals (henceforth called "included" muscle excitations) to accurately construct muscle excitations from up to 16 additional EMG signals (henceforth called "excluded" muscle excitations). Using treadmill walking data collected at multiple speeds from two subjects (one healthy, one poststroke), we performed muscle synergy analysis on all possible subsets of eight included muscle excitations and evaluated how well the calculated time-varying synergy excitations could construct the remaining excluded muscle excitations (henceforth called "synergy extrapolation"). We found that some, but not all, eight-muscle subsets yielded synergy excitations that achieved >90% extrapolation variance accounted for (VAF). Using the top 10% of subsets, we developed muscle selection heuristics to identify included muscle combinations whose synergy excitations achieved high extrapolation accuracy. For 3, 4, and 5 synergies, these heuristics yielded extrapolation VAF values approximately 5% lower than corresponding reconstruction VAF values for each associated eight-muscle subset. These results suggest that synergy excitations obtained from experimentally measured muscle excitations can accurately construct unmeasured muscle excitations, which could help limit muscle excitations predicted by muscle force optimizations.

  13. Accurate anisotropic material modelling using only tensile tests for hot and cold forming

    Science.gov (United States)

    Abspoel, M.; Scholting, M. E.; Lansbergen, M.; Neelis, B. M.

    2017-09-01

    Accurate material data for simulations require a lot of effort. Advanced yield loci require many different kinds of tests and a Forming Limit Curve (FLC) needs a large amount of samples. Many people use simple material models to reduce the effort of testing, however some models are either not accurate enough (i.e. Hill’48), or do not describe new types of materials (i.e. Keeler). Advanced yield loci describe the anisotropic materials behaviour accurately, but are not widely adopted because of the specialized tests, and data post-processing is a hurdle for many. To overcome these issues, correlations between the advanced yield locus points (biaxial, plane strain and shear) and mechanical properties have been investigated. This resulted in accurate prediction of the advanced stress points using only Rm, Ag and r-values in three directions from which a Vegter yield locus can be constructed with low effort. FLC’s can be predicted with the equations of Abspoel & Scholting depending on total elongation A80, r-value and thickness. Both predictive methods are initially developed for steel, aluminium and stainless steel (BCC and FCC materials). The validity of the predicted Vegter yield locus is investigated with simulation and measurements on both hot and cold formed parts and compared with Hill’48. An adapted specimen geometry, to ensure a homogeneous temperature distribution in the Gleeble hot tensile test, was used to measure the mechanical properties needed to predict a hot Vegter yield locus. Since for hot material, testing of stress states other than uniaxial is really challenging, the prediction for the yield locus adds a lot of value. For the hot FLC an A80 sample with a homogeneous temperature distribution is needed which is due to size limitations not possible in the Gleeble tensile tester. Heating the sample in an industrial type furnace and tensile testing it in a dedicated device is a good alternative to determine the necessary parameters for the FLC

  14. Isotopic analysis of uranium hexafluoride highly enriched in U-235

    International Nuclear Information System (INIS)

    Chaussy, L.; Boyer, R.

    1968-01-01

    Isotopic analysis of uranium in the form of the hexafluoride by mass-spectrometry gives gross results which are not very accurate. Using a linear interpolation method applied to two standards it is possible to correct for this inaccuracy as long as the isotopic concentrations are less than about 10 per cent in U-235. Above this level, the interpolations formula overestimates the results, especially if the enrichment of the analyzed samples is higher than 1.3 with respect to the standards. A formula is proposed for correcting the interpolation equation and for the extending its field of application to high values of the enrichment (≅2) and of the concentration. It is shown that by using this correction the results obtained have an accuracy which depends practically only on that of the standards, taking into account the dispersion in the measurements. (authors) [fr

  15. Isotopic separation

    International Nuclear Information System (INIS)

    Chen, C.L.

    1979-01-01

    Isotopic species in an isotopic mixture including a first species having a first isotope and a second species having a second isotope are separated by selectively exciting the first species in preference to the second species and then reacting the selectively excited first species with an additional preselected radiation, an electron or another chemical species so as to form a product having a mass different from the original species and separating the product from the balance of the mixture in a centrifugal separating device such as centrifuge or aerodynamic nozzle. In the centrifuge the isotopic mixture is passed into a rotor where it is irradiated through a window. Heavier and lighter components can be withdrawn. The irradiated mixture experiences a large centrifugal force and is separated in a deflection area into lighter and heavier components. (UK)

  16. Development, optimisation, and application of ICP-SFMS methods for the measurement of isotope ratios

    International Nuclear Information System (INIS)

    Stuerup, S.

    2000-07-01

    The measurement of isotopic composition and isotope ratios in biological and environmental samples requires sensitive, precise, and accurate analytical techniques. The analytical techniques used are traditionally based on mass spectrometry, among these techniques is the ICP-SFMS technique, which became commercially available in the mid 1990s. This technique is characterised by high sensitivity, low background, and the ability to separate analyte signals from spectral interferences. These features are beneficial for the measurement of isotope ratios and enable the measurement of isotope ratios of elements, which it has not previously been possible to measure due to either spectral interferences or poor sensitivity. The overall purpose of the project was to investigate the potential of the single detector ICP-SFMS technique for the measurement of isotope ratios in biological and environmental samples. One part of the work has focused on the fundamental aspects of the ICP-SFMS technique with special emphasize on the features important to the measurement of isotope ratios, while another part has focused on the development, optimisation and application of specific methods for the measurement of isotope ratios of elements of nutritional interest and radionuclides. The fundamental aspects of the ICP-SFMS technique were investigated theoretically and experimentally by the measurement of isotope ratios applying different experimental conditions. It was demonstrated that isotope ratios could be measured reliably using ICP-SFMS by educated choice of acquisition parameters, scanning mode, mass discrimination correction, and by eliminating the influence of detector dead time. Applying the knowledge gained through the fundamental study, ICP-SFMS methods for the measurement of isotope ratios of calcium, zinc, molybdenum and iron in human samples and a method for the measurement of plutonium isotope ratios and ultratrace levels of plutonium and neptunium in environmental samples

  17. Selective heating and separation of isotopes in a metallic plasma

    International Nuclear Information System (INIS)

    Moffa, P.; Cheshire, D.; Flanders, B.; Myer, R.; Robinette, W.; Thompson, J.; Young, S.

    1983-01-01

    Several types of metallic plasmas have been produced at the Plasma Separation Process facility of TRW. Selective heating and separation of specific isotopes in these plasmas have been achieved. In this presentation the authors concentrate on the modeling of the selective heating and separation of the isotope Ni 58 . Two models are currently used to describe the excitation process. In both, the electromagnetic fields in the plasma produced by the ICRH antenna are calculated self-consistently using a kinetic description of the warm plasma dielectric. In the Process Model Code, both the production of the plasma and the heating are calculated using a Monte Carlo approach. Only the excitation process is treated in the second simplified model. Test particles that sample an initial parallel velocity distribution are launched into the heating region and the equations of motion including collisional damping are calculated. For both models, the perpendicular energy for a number of particles with different initial conditions and representing the different isotopes is calculated. This information is then input into a code that models the performance of our isotope separation collector. The motion of the ions of each isotope through the electrically biased collector is followed. An accounting of where each particle is deposited is kept and hence the isotope separation performance of the collector is predicted

  18. Error analysis of isotope dilution mass spectrometry method with internal standard

    International Nuclear Information System (INIS)

    Rizhinskii, M.W.; Vitinskii, M.Y.

    1989-02-01

    The computation algorithms of the normalized isotopic ratios and element concentration by isotope dilution mass spectrometry with internal standard are presented. A procedure based on the Monte-Carlo calculation is proposed for predicting the magnitude of the errors to be expected. The estimation of systematic and random errors is carried out in the case of the certification of uranium and plutonium reference materials as well as for the use of those reference materials in the analysis of irradiated nuclear fuels. 4 refs, 11 figs, 2 tabs

  19. Insights into deep-time terrestrial carbon cycle processes from modern plant isotope ecology

    Science.gov (United States)

    Sheldon, N. D.; Smith, S. Y.

    2012-12-01

    While the terrestrial biosphere and soils contain much of the readily exchangeable carbon on Earth, how those reservoirs function on long time scales and at times of higher atmospheric CO2 and higher temperatures is poorly understood, which limits our ability to make accurate future predictions of their response to anthropogenic change. Recent data compilation efforts have outlined the response of plant carbon isotope compositions to a variety of environmental factors including precipitation amount and timing, elevation, and latitude. The compilations involve numerous types of plants, typically only found at a limited number of climatic conditions. Here, we expand on those efforts by examining the isotopic response of specific plant groups found both globally and across environmental gradients including: 1) ginkgo, 2) conifers, and 3) C4 grasses. Ginkgo is presently widely distributed as a cultivated plant and the ginkgoalean fossil record spans from the Permian to the present, making it an ideal model organism to understand climatic influence on carbon cycling both in modern and ancient settings. Ginkgo leaves have been obtained from a range of precipitation conditions (400-2200 mm yr-1), including dense sampling from individuals and populations in both Mediterranean and temperate climate areas and samples of different organs and developmental stages. Ginkgo carbon isotope results plot on the global C3 plant array, are consistent among trees at single sites, among plant organs, and among development stages, making ginkgo a robust recorder of both climatic conditions and atmospheric δ13C. In contrast, a climate-carbon isotope transect in Arizona highlights that conifers (specifically, pine and juniper) record large variability between organs and have a very different δ13C slope as a function of climate than the global C3 plant array, while C4 plants have a slope with the opposite sign as a function of climate. This has a number of implications for paleo

  20. Chromium isotope variations

    DEFF Research Database (Denmark)

    D'Arcy, Joan Mary

    the δ53Cr value of continental runoff into the ocean. The major findings were that river water is characterised by heavy δ53Cr values (+0.1‰ to +1.6‰), while soils are characterised by light δ53Cr values (-0.3‰), relative to the catchment bedrock (-0.17‰ to -0.21‰), indicating that Cr isotopes......, 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 water and to quantify......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...

  1. IAEA Meeting Focuses on Nuclear and Isotopic Science to Protect Oceans

    International Nuclear Information System (INIS)

    2013-01-01

    Full text: The marine ecosystems that keep the oceans healthy are subject to increasing stress. Levels of acidity are rising in a process that is taking place at a more rapid pace than ever observed before. This poses risks to all life in the ocean - and all who depend on the oceans. Starting today, some of the world's top marine scientists are meeting in Vienna to discuss this multi-faceted problem and ways to tackle it. Science conducted and coordinated by the IAEA that uses isotopic techniques plays a key role in learning about ocean acidification and its effects. ''In dealing with threats to the health of the seas, governments need accurate data. For that, they need skilled researchers who can devise accurate models to help predict future conditions. That way, governments can start implementing the appropriate strategies to protect the seas and oceans,'' IAEA Director General Yukiya Amano told participants in the IAEA's Scientific Forum, titled The Blue Planet - Nuclear Applications for a Sustainable Marine Environment. ''The IAEA helps to make this possible. We promote a comprehensive approach to the study, monitoring and protection of marine, coastal and terrestrial ecosystems. We support effective global cooperation to address the threats to our oceans.'' The oceans not only produce as much as half of the world's oxygen; they also absorb more than a quarter of man-made CO 2 . This reduces the greenhouse effect, but it also increases the acidity of seawater, resulting in a hostile environment for calciferous plankton, crustaceans, molluscs and coral reefs. With all parts of the ecosystem connected, all life in the oceans suffers from the increased level of acidity. The two-day Forum, held on the sidelines of the IAEA's annual General Conference, is divided into three sessions. The first session focuses on the pressures faced by the coastal and marine systems and the need for partnerships and science to develop targeted responses. The second session addresses

  2. Evaluation of the impact of matrix effect on quantification of pesticides in foods by gas chromatography-mass spectrometry using isotope-labeled internal standards.

    Science.gov (United States)

    Yarita, Takashi; Aoyagi, Yoshie; Otake, Takamitsu

    2015-05-29

    The impact of the matrix effect in GC-MS quantification of pesticides in food using the corresponding isotope-labeled internal standards was evaluated. A spike-and-recovery study of nine target pesticides was first conducted using paste samples of corn, green soybean, carrot, and pumpkin. The observed analytical values using isotope-labeled internal standards were more accurate for most target pesticides than that obtained using the external calibration method, but were still biased from the spiked concentrations when a matrix-free calibration solution was used for calibration. The respective calibration curves for each target pesticide were also prepared using matrix-free calibration solutions and matrix-matched calibration solutions with blank soybean extract. The intensity ratio of the peaks of most target pesticides to that of the corresponding isotope-labeled internal standards was influenced by the presence of the matrix in the calibration solution; therefore, the observed slope varied. The ratio was also influenced by the type of injection method (splitless or on-column). These results indicated that matrix-matching of the calibration solution is required for very accurate quantification, even if isotope-labeled internal standards were used for calibration. Copyright © 2015 Elsevier B.V. All rights reserved.

  3. Rapid and accurate determination of radiochemical purity of sup(99m)Tc compounds

    International Nuclear Information System (INIS)

    Tamat, S.R.

    1977-01-01

    The wide spread use of sup(99m)Tc-labelled radiopharmaceuticals and limitation of the short half-life of the isotope, is associated with an urgent need for a rapid, simple but accurate method for determining the radiochemical purity of the compound. A short paper chromatographic (KK) or thin layer chromatographic (KLT) method using 95% methanol or 0.9% saline solution as solvents, has solved the problem. With these methods, the amount of free sup(99m)Tc pertechnetate in a compound, can be determined in only a few minutes. These methods compare satisfactorily with lengtheir procedures. (author)

  4. Environmental isotope hydrology

    International Nuclear Information System (INIS)

    1973-01-01

    Environmental isotope hydrology is a relatively new field of investigation based on isotopic variations observed in natural waters. These isotopic characteristics have been established over a broad space and time scale. They cannot be controlled by man, but can be observed and interpreted to gain valuable regional information on the origin, turnover and transit time of water in the system which often cannot be obtained by other techniques. The cost of such investigations is usually relatively small in comparison with the cost of classical hydrological studies. The main environmental isotopes of hydrological interest are the stable isotopes deuterium (hydrogen-2), carbon-13, oxygen-18, and the radioactive isotopes tritium (hydrogen-3) and carbon-14. Isotopes of hydrogen and oxygen are ideal geochemical tracers of water because their concentrations are usually not subject to change by interaction with the aquifer material. On the other hand, carbon compounds in groundwater may interact with the aquifer material, complicating the interpretation of carbon-14 data. A few other environmental isotopes such as 32 Si and 238 U/ 234 U have been proposed recently for hydrological purposes but their use has been quite limited until now and they will not be discussed here. (author)

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

    Energy Technology Data Exchange (ETDEWEB)

    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.

  6. Enhancement of a Turbulence Sub-Model for More Accurate Predictions of Vertical Stratifications in 3D Coastal and Estuarine Modeling

    Directory of Open Access Journals (Sweden)

    Wenrui Huang

    2010-03-01

    Full Text Available This paper presents an improvement of the Mellor and Yamada's 2nd order turbulence model in the Princeton Ocean Model (POM for better predictions of vertical stratifications of salinity in estuaries. The model was evaluated in the strongly stratified estuary, Apalachicola River, Florida, USA. The three-dimensional hydrodynamic model was applied to study the stratified flow and salinity intrusion in the estuary in response to tide, wind, and buoyancy forces. Model tests indicate that model predictions over estimate the stratification when using the default turbulent parameters. Analytic studies of density-induced and wind-induced flows indicate that accurate estimation of vertical eddy viscosity plays an important role in describing vertical profiles. Initial model revision experiments show that the traditional approach of modifying empirical constants in the turbulence model leads to numerical instability. In order to improve the performance of the turbulence model while maintaining numerical stability, a stratification factor was introduced to allow adjustment of the vertical turbulent eddy viscosity and diffusivity. Sensitivity studies indicate that the stratification factor, ranging from 1.0 to 1.2, does not cause numerical instability in Apalachicola River. Model simulations show that increasing the turbulent eddy viscosity by a stratification factor of 1.12 results in an optimal agreement between model predictions and observations in the case study presented in this study. Using the proposed stratification factor provides a useful way for coastal modelers to improve the turbulence model performance in predicting vertical turbulent mixing in stratified estuaries and coastal waters.

  7. Neural Fuzzy Inference System-Based Weather Prediction Model and Its Precipitation Predicting Experiment

    Directory of Open Access Journals (Sweden)

    Jing Lu

    2014-11-01

    Full Text Available We propose a weather prediction model in this article based on neural network and fuzzy inference system (NFIS-WPM, and then apply it to predict daily fuzzy precipitation given meteorological premises for testing. The model consists of two parts: the first part is the “fuzzy rule-based neural network”, which simulates sequential relations among fuzzy sets using artificial neural network; and the second part is the “neural fuzzy inference system”, which is based on the first part, but could learn new fuzzy rules from the previous ones according to the algorithm we proposed. NFIS-WPM (High Pro and NFIS-WPM (Ave are improved versions of this model. It is well known that the need for accurate weather prediction is apparent when considering the benefits. However, the excessive pursuit of accuracy in weather prediction makes some of the “accurate” prediction results meaningless and the numerical prediction model is often complex and time-consuming. By adapting this novel model to a precipitation prediction problem, we make the predicted outcomes of precipitation more accurate and the prediction methods simpler than by using the complex numerical forecasting model that would occupy large computation resources, be time-consuming and which has a low predictive accuracy rate. Accordingly, we achieve more accurate predictive precipitation results than by using traditional artificial neural networks that have low predictive accuracy.

  8. Stable isotopes

    International Nuclear Information System (INIS)

    Brazier, J.L.; Guinamant, J.L.

    1995-01-01

    According to the progress which has been realised in the technology of separating and measuring isotopes, the stable isotopes are used as preferable 'labelling elements' for big number of applications. The isotopic composition of natural products shows significant variations as a result of different reasons like the climate, the seasons, or their geographic origins. So, it was proved that the same product has a different isotopic composition of alimentary and agriculture products. It is also important in detecting the pharmacological and medical chemicals. This review article deals with the technology, like chromatography and spectrophotometry, adapted to this aim, and some important applications. 17 refs. 6 figs

  9. Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

    Science.gov (United States)

    Zhao, Zhiqiang; Zhang, Zhaojun; Liu, Shu; Zhang, Dong H.

    2017-02-01

    Reactions occurring at a carbon atom through the Walden inversion mechanism are one of the most important and useful classes of reactions in chemistry. Here we report an accurate theoretical study of the simplest reaction of that type: the H+CH4 substitution reaction and its isotope analogues. It is found that the reaction threshold versus collision energy is considerably higher than the barrier height. The reaction exhibits a strong normal secondary isotope effect on the cross-sections measured above the reaction threshold, and a small but reverse secondary kinetic isotope effect at room temperature. Detailed analysis reveals that the reaction proceeds along a path with a higher barrier height instead of the minimum-energy path because the umbrella angle of the non-reacting methyl group cannot change synchronously with the other reaction coordinates during the reaction due to insufficient energy transfer from the translational motion to the umbrella mode.

  10. Isotope effects in lithium hydride and lithium deuteride crystals by molecular dynamics simulations.

    Science.gov (United States)

    Dammak, Hichem; Antoshchenkova, Ekaterina; Hayoun, Marc; Finocchi, Fabio

    2012-10-31

    Molecular dynamics (MD) simulations have been carried out to study isotope effects in lithium hydride and lithium deuteride crystals. Quantum effects on nuclear motion have been included through a quantum thermal bath (QTB). The interatomic forces were described either within the density functional theory (DFT) in the generalized gradient approximation (GGA) or by the phenomenological approach using the shell model. For both models, the isotopic shift in the lattice parameter can be successfully predicted by QTB-MD simulations. The slope of the experimental isotopic shift in pressure is satisfactorily reproduced by QTB-MD within DFT-GGA, in contrast to both density functional perturbation theory and QTB-MD with the shell model. We have analyzed the reasons for these discrepancies through the vibrational densities of states and the isotopic shifts in bulk modulus. The results illustrate the importance of anharmonic contributions to vibrations and to the isotopic pressure shift between LiH and LiD.

  11. Optical isotope shifts for unstable samarium isotopes

    International Nuclear Information System (INIS)

    Eastham, D.A.; Walker, P.M.; Griffith, J.A.R.; Evans, D.E.; Grant, I.S.; England, J.G.; Fawcett, M.J.

    1984-01-01

    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 144 Sm and 154 Sm, covering the well known transition region from spherical to deformed shapes. (orig.)

  12. Isotope composition and volume of Earth´s early oceans

    DEFF Research Database (Denmark)

    Pope, Emily Catherine; Bird, Dennis K.; Rosing, Minik Thorleif

    2012-01-01

    Oxygen and hydrogen isotope compositions of Earth´s seawater are controlled by volatile fluxes among mantle, lithospheric (oceanic and continental crust), and atmospheric reservoirs. Throughout geologic time the oxygen mass budget was likely conserved within these Earth system reservoirs, but hyd...... in Earth´s oceans. Our calculations predict that the oceans of early Earth were up to 26% more voluminous, and atmospheric CH4 and CO2 concentrations determined from limits on hydrogen escape to space are consistent with clement conditions on Archaean Earth.......Oxygen and hydrogen isotope compositions of Earth´s seawater are controlled by volatile fluxes among mantle, lithospheric (oceanic and continental crust), and atmospheric reservoirs. Throughout geologic time the oxygen mass budget was likely conserved within these Earth system reservoirs......, but hydrogen´s was not, as it can escape to space. Isotopic properties of serpentine from the approximately 3.8 Ga Isua Supracrustal Belt in West Greenland are used to characterize hydrogen and oxygen isotope compositions of ancient seawater. Archaean oceans were depleted in deuterium [expressed as Î...

  13. Study on the meat isotopic composition for origin identification

    Directory of Open Access Journals (Sweden)

    Irina Chernukha

    2018-03-01

    Full Text Available Russian consumer and governmental authorities are equally concerned to know where food products come from. This requires more accurate and specialized methods for the evaluation of geographical location. The following methods are used: chemometrics, histological and histochemical, genomic and proteomic, microbiological, immunochemical and mass spectrometric. Method of stable isotope analysis is becoming increasingly promising nowadays for the identification of meat and meat products' place of origin. The isotope ratios of the four elements - carbon, nitrogen, oxygen and hydrogen, are mainly determined. The method is successfully used to identify a country of origin of wines, juices and water. The aim of the research was to study the stable isotope ratios for pork and beef samples purchased in Moscow supermarkets (Russian Federation. The country of production of meat samples was determined according to specifications and/or labels. The geography of countries of meat samples origin includes Europe, both America continents and Australia. Databases collected by the All-Russian Scientific Research Institute of the Brewing, Non-Alcoholic and Wine Industrywere used for the analysis and interpretation of the results. Values of 13С/12С, δ13С, 18О/16О, δ18О, 2Н/1Н, δ2Н for 30 pork and beef samples from 13 countries were obtained. Differences in stable isotope ratios were found depending on place of origin. The data correlated with the oxygen isotope characteristics for wine, which were in the range from 2.5 to 4.5 ppm. According to the 13С/12С, δ13С results, the assumption was made about a false indication of the region for the beef sample. Despite the fact that beef was labeled as a product of Lithuania, the region of origin was most probably defined as Germany. The studies carried out showed the possibility to identify the region of raw meat origin by the stable isotope ratio.

  14. Modelling the Spatial Isotope Variability of Precipitation in Syria

    Energy Technology Data Exchange (ETDEWEB)

    Kattan, Z.; Kattaa, B. [Department of Geology, Atomic Energy Commission of Syria (AECS), Damascus (Syrian Arab Republic)

    2013-07-15

    Attempts were made to model the spatial variability of environmental isotope ({sup 18}O, {sup 2}H and {sup 3}H) compositions of precipitation in syria. Rainfall samples periodically collected on a monthly basis from 16 different stations were used for processing and demonstrating the spatial distributions of these isotopes, together with those of deuterium excess (d) values. Mathematically, the modelling process was based on applying simple polynomial models that take into consideration the effects of major geographic factors (Lon.E., Lat.N., and altitude). The modelling results of spatial distribution of stable isotopes ({sup 18}O and {sup 2}H) were generally good, as shown from the high correlation coefficients (R{sup 2} = 0.7-0.8), calculated between the observed and predicted values. In the case of deuterium excess and tritium distributions, the results were most likely approximates (R{sup 2} = 0.5-0.6). Improving the simulation of spatial isotope variability probably requires the incorporation of other local meteorological factors, such as relative air humidity, precipitation amount and vapour pressure, which are supposed to play an important role in such an arid country. (author)

  15. Partitioning the effects of Global Warming on the Hydrological Cycle with Stable Isotopes in Water Vapor

    Science.gov (United States)

    Dee, S. G.; Russell, J. M.; Nusbaumer, J. M.; Konecky, B. L.; Buenning, N. H.; Lee, J. E.; Noone, D.

    2016-12-01

    General circulation models (GCMs) suggest that much of the global hydrological cycle's response to anthropogenic warming will be caused by increased lower-tropospheric water vapor concentrations and associated feedbacks. However, fingerprinting changes in the global hydrological cycle due to anthropogenic warming remains challenging. Held and Soden (2006) predicted that as lower-tropospheric water vapor increases, atmospheric circulation will weaken as climate warms to maintain the surface energy budget. Unfortunately, the strength of this feedback and the fallout for other branches of the hydrological cycle is difficult to constrain in situ or with GCMs alone. We demonstrate the utility of stable hydrogen isotope ratios in atmospheric water vapor to quantitatively trace changes in atmospheric circulation and convective mass flux in a warming world. We compare water isotope-enabled GCM experiments for control (present-day) CO2 vs. high CO2(2x, 4x) atmospheres in two GCMs, IsoGSM and iCAM5. We evaluate changes in the distribution of water vapor, vertical velocity (omega), and the stream function between these experiments in order to identify spatial patterns of circulation change over the tropical Pacific (where vertical motion is strong) and map the δD of water vapor associated with atmospheric warming. We also probe the simulations to isolate isotopic signatures associated with water vapor residence time, precipitation efficiency, divergence, and cloud physics. We show that there are robust mechanisms that moisten the troposphere and weaken convective mass flux, and that these mechanisms can be tracked using the δD of water vapor. Further, we find that these responses are most pronounced in the upper troposphere. These findings provide a framework to develop new metrics for the detection of global warming impacts to the hydrological cycle. Further, currently available satellite missions measure δD in the atmospheric boundary layer, the free atmosphere, or the

  16. Relationships between tree height and carbon isotope discrimination

    Science.gov (United States)

    Nate G. McDowell; Barbara J. Bond; Lee T. Dickman; Michael G. Ryan; David Whitehead

    2011-01-01

    Understanding how tree size impacts leaf- and crown-level gas exchange is essential to predicting forest yields and carbon and water budgets. The stable carbon isotope ratio of organic matter has been used to examine the relationship of gas exchange to tree size for a host of species because it carries a temporally integrated signature of foliar photosynthesis and...

  17. Electron linac for medical isotope production with improved energy efficiency and isotope recovery

    Science.gov (United States)

    Noonan, John; Walters, Dean; Virgo, Matt; Lewellen, John

    2015-09-08

    A method and isotope linac system are provided for producing radio-isotopes and for recovering isotopes. The isotope linac is an energy recovery linac (ERL) with an electron beam being transmitted through an isotope-producing target. The electron beam energy is recollected and re-injected into an accelerating structure. The ERL provides improved efficiency with reduced power requirements and provides improved thermal management of an isotope target and an electron-to-x-ray converter.

  18. Inheritance of carbon isotope discrimination and water-use efficiency in cowpea

    International Nuclear Information System (INIS)

    Ismail, A.M.; Hall, A.E.

    1993-01-01

    Theory has been developed predicting an association between water-use efficiency (WUE = total biomass/transpiration) and leaf discrimination against 13C carbon isotope discrimination which could be used to indirectly select for WUE in C3 plants. Previous studies indicated variation in WUE and carbon isotope discrimination among genotypes of cowpea [Vigna unguiculata (L.) Walp.] and due to drought. Moreover, a highly significant negative correlation between WUE and carbon isotope discrimination was observed for both genotypic and drought effects, as expected based on theory. Present studies were conducted to investigate whether the inheritance of WUE and carbon isotope discrimination is nuclear or maternal, and whether any dominance is present. Contrasting cowpea accessions and hybrids were grown over 2 yr in two outdoor pot experiments, subjected to wet or dry treatments, and under full irrigation in natural soil conditions in 1 yr. Highly significant differences in WUE were observed among cowpea parents and hybrids, and due to drought, which were strongly and negatively correlated with carbon isotope discrimination as expected based on theory. Data from reciprocal crosses indicated that both WUE and carbon isotope discrimination are controlled by nuclear genes. High WUE and low carbon isotope discrimination exhibited partial dominance under pot conditions. In contrast, high carbon isotope discrimination was partially dominant for plants grown under natural soil conditions but in a similar aerial environment as in the pot studies. We speculate that differences in rooting conditions were responsible for the differences in extent of dominance for carbon isotope discrimination of plants growing under pot conditions compared with natural soil conditions in a similar field aerial environment

  19. The molecular physics of photolytic fractionation of sulfur and oxygen isotopes in planetary atmospheres (Invited)

    Science.gov (United States)

    Johnson, M. S.; Schmidt, J. A.; Hattori, S.; Danielache, S.; Meusinger, C.; Schinke, R.; Ueno, Y.; Nanbu, S.; Kjaergaard, H. G.; Yoshida, N.

    2013-12-01

    Atmospheric photochemistry is able to produce large mass independent anomalies in atmospheric trace gases that can be found in geological and cryospheric records. This talk will present theoretical and experimental investigations of the molecular mechanisms producing photolytic fractionation of isotopes with special attention to sulfur and oxygen. The zero point vibrational energy (ZPE) shift and reflection principle theories are starting points for estimating isotopic fractionation, but these models ignore effects arising from isotope-dependent changes in couplings between surfaces, excited state dynamics, line densities and hot band populations. The isotope-dependent absorption spectra of the isotopologues of HCl, N2O, OCS, CO2 and SO2 have been examined in a series of papers and these results are compared with experiment and ZPE/reflection principle models. Isotopic fractionation in planetary atmospheres has many interesting applications. The UV absorption of CO2 is the basis of photochemistry in the CO2-rich atmospheres of the ancient Earth, and of Mars and Venus. For the first time we present accurate temperature and isotope dependent CO2 absorption cross sections with important implications for photolysis rates of SO2 and H2O, and the production of a mass independent anomaly in the Ox reservoir. Experimental and theoretical results for OCS have implications for the modern stratospheric sulfur budget. The absorption bands of SO2 are complex with rich structure producing isotopic fractionation in photolysis and photoexcitation.

  20. Attempt at estimating the rate of symbiotic fixation of nitrogen in the Lupine by natural isotopic tracing (/sup 15/N)

    Energy Technology Data Exchange (ETDEWEB)

    Amarger, Noelle [INRA Centre de Recherches de Dijon, 21 (France). Lab. de Microbiologie des Sols; Mariotti, Andre; Mariotti, Francoise [Paris-6 Univ., 75 (France)

    1977-06-06

    The rate of nitrogen fixation by a Rhizobium-Leguminous plant pair has been determined by natural isotopic tracing (/sup 15/N). After determining the isotopic fractionation coefficients between atmospheric nitrogen and plant nitrogen on the one hand (epsilon=-0.9) and nitrogen of the substrate and plant nitrogen on the other hand (epsilon=-1.1), the rate of nitrogen fixation by way of mixed nutrition cultures was calculated. The method is more accurate than standard methods.

  1. Stable Isotope Systematics of Coalbed Gas during Desorption and Production

    Directory of Open Access Journals (Sweden)

    Martin Niemann

    2017-06-01

    Full Text Available The stable carbon isotope ratios of coalbed methane (CBM demonstrate diagnostic changes that systematically vary with production and desorption times. These shifts can provide decisive, predictive information on the behaviour and potential performance of CBM operations. Samples from producing CBM wells show a general depletion in 13C-methane with increasing production times and corresponding shifts in δ13C-CH4 up to 35.8‰. Samples from canister desorption experiments show mostly enrichment in 13C for methane with increasing desorption time and isotope shifts of up to 43.4‰. Also, 13C-depletion was observed in some samples with isotope shifts of up to 32.1‰. Overall, the magnitudes of the observed isotope shifts vary considerably between different sample sets, but also within samples from the same source. The δ13C-CH4 values do not have the anticipated signature of methane generated from coal. This indicates that secondary processes, including desorption and diffusion, can influence the values. It is also challenging to deconvolute these various secondary processes because their molecular and isotope effects can have similar directions and/or magnitudes. In some instances, significant alteration of CBM gases has to be considered as a combination of secondary alteration effects.

  2. Separation of polybrominated di