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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Measuring galaxy cluster masses with CMB lensing using a Maximum Likelihood estimator: statistical and systematic error budgets for future experiments

We develop a Maximum Likelihood estimator (MLE) to measure the masses of galaxy clusters through the impact of gravitational lensing on the temperature and polarization anisotropies of the cosmic microwave background (CMB). We show that, at low noise levels in temperature, this optimal estimator outperforms the standard quadratic estimator by a factor of two. For polarization, we show that the Stokes Q/U maps can be used instead of the traditional E- and B-mode maps without losing information. We test and quantify the bias in the recovered lensing mass for a comprehensive list of potential systematic errors. Using realistic simulations, we examine the cluster mass uncertainties from CMB-cluster lensing as a function of an experiment’s beam size and noise level. We predict the cluster mass uncertainties will be 3 - 6% for SPT-3G, AdvACT, and Simons Array experiments with 10,000 clusters and less than 1% for the CMB-S4 experiment with a sample containing 100,000 clusters. The mass constraints from CMB polarization are very sensitive to the experimental beam size and map noise level: for a factor of three reduction in either the beam size or noise level, the lensing signal-to-noise improves by roughly a factor of two.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The completed SDSS-IV extended Baryon Oscillation Spectroscopic Survey: BAO and RSD measurements from the anisotropic power spectrum of the quasar sample between redshift 0.8 and 2.2

ABSTRACT We measure the clustering of quasars of the final data release (DR16) of eBOSS. The sample contains $343\, 708$ quasars between redshifts 0.8 ≤ z ≤ 2.2 over $4699\, \mathrm{deg}^2$. We calculate the Legendre multipoles (0,2,4) of the anisotropic power spectrum and perform a BAO and a Full-Shape (FS) analysis at the effective redshift zeff = 1.480. The errors include systematic errors that amount to 1/3 of the statistical error. The systematic errors comprise a modelling part studied using a blind N-body mock challenge and observational effects studied with approximate mocks to account for various types of redshift smearing and fibre collisions. For the BAO analysis, we measure the transverse comoving distance DM(zeff)/rdrag = 30.60 ± 0.90 and the Hubble distance DH(zeff)/rdrag = 13.34 ± 0.60. This agrees with the configuration space analysis, and the consensus yields: DM(zeff)/rdrag = 30.69 ± 0.80 and DH(zeff)/rdrag = 13.26 ± 0.55. In the FS analysis, we fit the power spectrum using a model based on Regularised Perturbation Theory, which includes redshift space distortions and the Alcock–Paczynski effect. The results are DM(zeff)/rdrag = 30.68 ± 0.90 and DH(zeff)/rdrag = 13.52 ± 0.51 and we constrain the linear growth rate of structure f(zeff)σ8(zeff) = 0.476 ± 0.047. Our results agree with the configuration space analysis. The consensus analysis of the eBOSS quasar sample yields: DM(zeff)/rdrag = 30.21 ± 0.79, DH(zeff)/rdrag = 3.23 ± 0.47, and f(zeff)σ8(zeff) = 0.462 ± 0.045 and is consistent with a flat ΛCDM cosmological model using Planck results.

Neveux, Richard↗
DOE OSTI2016

TH-AB-202-04: Auto-Adaptive Margin Generation for MLC-Tracked Radiotherapy

Purpose: To develop an auto-adaptive margin generator for MLC tracking. The generator is able to estimate errors arising in image guided radiotherapy, particularly on an MR-Linac, which depend on the latencies of machine and image processing, as well as on patient motion characteristics. From the estimated error distribution, a segment margin is generated, able to compensate errors up to a user-defined confidence. Method: In every tracking control cycle (TCC, 40ms), the desired aperture D(t) is compared to the actual aperture A(t), a delayed and imperfect representation of D(t). Thus an error e(t)=A(T)-D(T) is measured every TCC. Applying kernel-density-estimation (KDE), the cumulative distribution (CDF) of e(t) is estimated. With CDF-confidence limits, upper and lower error limits are extracted for motion axes along and perpendicular leaf-travel direction and applied as margins. To test the dosimetric impact, two representative motion traces were extracted from fast liver-MRI (10Hz). The traces were applied onto a 4D-motion platform and continuously tracked by an Elekta Agility 160 MLC using an artificially imposed tracking delay. Gafchromic film was used to detect dose exposition for static, tracked, and error-compensated tracking cases. The margin generator was parameterized to cover 90% of all tracking errors. Dosimetric impact was rated by calculating the ratio between underexposed points (>5% underdosage) to the total number of points inside FWHM of static exposure. Results: Without imposing adaptive margins, tracking experiments showed a ratio of underexposed points of 17.5% and 14.3% for two motion cases with imaging delays of 200ms and 300ms, respectively. Activating the margin generated yielded total suppression (<1%) of underdosed points. Conclusion: We showed that auto-adaptive error compensation using machine error statistics is possible for MLC tracking. The error compensation margins are calculated on-line, without the need of assuming motion or machine models. Further strategies to reduce consequential overdosages are currently under investigation. This work was funded by the SoRTS consortium, which includes the industry partners Elekta, Philips and Technolution.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Poster - 49: Assessment of Synchrony respiratory compensation error for CyberKnife liver treatment

The goal of this work is to quantify respiratory motion compensation errors for liver tumor patients treated by the CyberKnife system with Synchrony tracking, to identify patients with the smallest tracking errors and to eventually help coach patient’s breathing patterns to minimize dose delivery errors. The accuracy of CyberKnife Synchrony respiratory motion compensation was assessed for 37 patients treated for liver lesions by analyzing data from system logfiles. A predictive model is used to modulate the direction of individual beams during dose delivery based on the positions of internally implanted fiducials determined using an orthogonal x-ray imaging system and the current location of LED external markers. For each x-ray pair acquired, system logfiles report the prediction error, the difference between the measured and predicted fiducial positions, and the delivery error, which is an estimate of the statistical error in the model overcoming the latency between x-ray acquisition and robotic repositioning. The total error was calculated at the time of each x-ray pair, for the number of treatment fractions and the number of patients, giving the average respiratory motion compensation error in three dimensions. The 99{sup th} percentile for the total radial error is 3.85 mm, with the highest contribution of 2.79 mm in superior/inferior (S/I) direction. The absolute mean compensation error is 1.78 mm radially with a 1.27 mm contribution in the S/I direction. Regions of high total error may provide insight into features predicting groups of patients with larger or smaller total errors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

Statistical and systematic errors in the measurement of weak-lensing Minkowski functionals: Application to the Canada-France-Hawaii Lensing Survey

The measurement of cosmic shear using weak gravitational lensing is a challenging task that involves a number of complicated procedures. We study in detail the systematic errors in the measurement of weak-lensing Minkowski Functionals (MFs). Specifically, we focus on systematics associated with galaxy shape measurements, photometric redshift errors, and shear calibration correction. We first generate mock weak-lensing catalogs that directly incorporate the actual observational characteristics of the Canada-France-Hawaii Lensing Survey (CFHTLenS). We then perform a Fisher analysis using the large set of mock catalogs for various cosmological models. We find that the statistical error associated with the observational effects degrades the cosmological parameter constraints by a factor of a few. The Subaru Hyper Suprime-Cam (HSC) survey with a sky coverage of ∼1400 deg{sup 2} will constrain the dark energy equation of the state parameter with an error of Δw {sub 0} ∼ 0.25 by the lensing MFs alone, but biases induced by the systematics can be comparable to the 1σ error. We conclude that the lensing MFs are powerful statistics beyond the two-point statistics only if well-calibrated measurement of both the redshifts and the shapes of source galaxies is performed. Finally, we analyze the CFHTLenS data to explore the ability of the MFs to break degeneracies between a few cosmological parameters. Using a combined analysis of the MFs and the shear correlation function, we derive the matter density Ω{sub m0}=0.256±{sub 0.046}{sup 0.054}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SUPERMASSIVE BLACK HOLES AND THEIR HOST SPHEROIDS. I. DISASSEMBLING GALAXIES

Several recent studies have performed galaxy decompositions to investigate correlations between the black hole mass and various properties of the host spheroid, but they have not converged on the same conclusions. This is because their models for the same galaxy were often significantly different and not consistent with each other in terms of fitted components. Using 3.6 μm Spitzer imagery, which is a superb tracer of the stellar mass (superior to the K band), we have performed state-of-the-art multicomponent decompositions for 66 galaxies with directly measured black hole masses. Our sample is the largest to date and, unlike previous studies, contains a large number (17) of spiral galaxies with low black hole masses. We paid careful attention to the image mosaicking, sky subtraction, and masking of contaminating sources. After a scrupulous inspection of the galaxy photometry (through isophotal analysis and unsharp masking) and—for the first time—2D kinematics, we were able to account for spheroids; large-scale, intermediate-scale, and nuclear disks; bars; rings; spiral arms; halos; extended or unresolved nuclear sources; and partially depleted cores. For each individual galaxy, we compared our best-fit model with previous studies, explained the discrepancies, and identified the optimal decomposition. Moreover, we have independently performed one-dimensional (1D) and two-dimensional (2D) decompositions and concluded that, at least when modeling large, nearby galaxies, 1D techniques have more advantages than 2D techniques. Finally, we developed a prescription to estimate the uncertainties on the 1D best-fit parameters for the 66 spheroids that takes into account systematic errors, unlike popular 2D codes that only consider statistical errors.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Dark Energy Survey: Cosmology Results with ∼1500 New High-redshift Type Ia Supernovae Using the Full 5 yr Data Set

Abstract We present cosmological constraints from the sample of Type Ia supernovae (SNe Ia) discovered and measured during the full 5 yr of the Dark Energy Survey (DES) SN program. In contrast to most previous cosmological samples, in which SNe are classified based on their spectra, we classify the DES SNe using a machine learning algorithm applied to their light curves in four photometric bands. Spectroscopic redshifts are acquired from a dedicated follow-up survey of the host galaxies. After accounting for the likelihood of each SN being an SN Ia, we find 1635 DES SNe in the redshift range 0.10 < z < 1.13 that pass quality selection criteria sufficient to constrain cosmological parameters. This quintuples the number of high-quality z > 0.5 SNe compared to the previous leading compilation of Pantheon+ and results in the tightest cosmological constraints achieved by any SN data set to date. To derive cosmological constraints, we combine the DES SN data with a high-quality external low-redshift sample consisting of 194 SNe Ia spanning 0.025 < z < 0.10. Using SN data alone and including systematic uncertainties, we find Ω M = 0.352 ± 0.017 in flat ΛCDM. SN data alone now require acceleration ( q 0 < 0 in ΛCDM) with over 5 σ confidence. We find ( Ω M , w ) = ( 0.264 − 0.096 + 0.074 , − 0.80 − 0.16 + 0.14 ) in flat w CDM. For flat w 0 w a CDM, we find ( Ω M , w 0 , w a ) = ( 0.495 − 0.043 + 0.033 , − 0.36 − 0.30 + 0.36 , − 8.8 − 4.5 + 3.7 ) , consistent with a constant equation of state to within ∼2 σ . Including Planck cosmic microwave background, Sloan Digital Sky Survey baryon acoustic oscillation, and DES 3 × 2pt data gives (Ω M , w ) = (0.321 ± 0.007, −0.941 ± 0.026). In all cases, dark energy is consistent with a cosmological constant to within ∼2 σ . Systematic errors on cosmological parameters are subdominant compared to statistical errors; these results thus pave the way for future photometrically classified SN analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach

Here, we investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules, without the use of response theory or equation-of-motion (EOM) formalisms. Three schemes are employed to successfully address the convergence difficulties associated with the coupled-cluster equations, and the spin contamination resulting from the use of a spin symmetry-broken reference, in the case of excitations. In order to gauge the inherent potential of the methods studied, an effort is made to provide reasonable basis set limit estimates for the transition energies. Overall, we find that the two best-performing schemes studied here for ΔCCSD are capable of predicting excitation and ionization energies with errors comparable to experimental accuracies. The proposed ΔCCSD schemes reduces statistical errors against experimental excitation energies by more than a factor of two when compared to the frozen-core core–valence separated (FC-CVS) EOM-CCSD approach – a successful variant of EOM-CCSD tailored towards core excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Statistical Interpolation Code for Ocean Analysis and Forecasting

Abstract We present a data assimilation package for use with ocean circulation models in analysis, forecasting, and system evaluation applications. The basic functionality of the package is centered on a multivariate linear statistical estimation for a given predicted/background ocean state, observations, and error statistics. Novel features of the package include support for multiple covariance models, and the solution of the least squares normal equations either using the covariance matrix or its inverse—the information matrix. The main focus of this paper, however, is on the solution of the analysis equations using the information matrix, which offers several advantages for solving large problems efficiently. Details of the parameterization of the inverse covariance using Markov random fields are provided and its relationship to finite-difference discretizations of diffusion equations are pointed out. The package can assimilate a variety of observation types from both remote sensing and in situ platforms. The performance of the data assimilation methodology implemented in the package is demonstrated with a yearlong global ocean hindcast with a 1/4° ocean model. The code is implemented in modern Fortran, supports distributed memory, shared memory, multicore architectures, and uses climate and forecasts compliant Network Common Data Form for input/output. The package is freely available with an open source license from www.tendral.com/tsis/ .

Srinivasan, Ashwanth↗
DOE OSTI2021

The pp → W(→ lν) + γ process at next-to-next-to-leading order

We present details of the calculation of the pp → W(→ lν)γ process at next-to-next-to-leading order in QCD, calculated using the jettiness slicing method. The calculation is based entirely on analytic amplitudes. Because of the radiation zero, the NLO QCD contribution from the gq channel is as important as the contribution from the Born $ q\overline{q} $ process, disrupting the normal counting of leading and sub-leading contributions. We also assess the importance of electroweak (EW) corrections, including the EW corrections to both the six-parton channel 0 →$ \overline{u} d\nu {e}^{+}\gamma g $ and the five-parton channel 0 →$ \overline{u} d\nu {e}^{+}\gamma $. Previous experimental results have been shown to agree with theoretical predictions, taking into account the large experimental errors. With the advent of run II data from the LHC, the statistical errors on the data will decrease, and will be competitive with the error on theoretical predictions for the first time. We present numerical results for $ \sqrt{s} $ = 7 and 13 TeV. Analytic results for the one-loop six-parton QCD amplitude and the tree-level seven-parton QCD amplitude are presented in appendices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The Atacama Cosmology Telescope: temperature and gravitational lensing power spectrum measurements from three seasons of data

We present the temperature power spectra of the cosmic microwave background (CMB) derived from the three seasons of data from the Atacama Cosmology Telescope (ACT) at 148 GHz and 218 GHz, as well as the cross-frequency spectrum between the two channels. We detect and correct for contamination due to the Galactic cirrus in our equatorial maps. We present the results of a number of tests for possible systematic error and conclude that any effects are not significant compared to the statistical errors we quote. Where they overlap, we cross-correlate the ACT and the South Pole Telescope (SPT) maps and show they are consistent. The measurements of higher-order peaks in the CMB power spectrum provide an additional test of the ΛCDM cosmological model, and help constrain extensions beyond the standard model. The small angular scale power spectrum also provides constraining power on the Sunyaev-Zel'dovich effects and extragalactic foregrounds. We also present a measurement of the CMB gravitational lensing convergence power spectrum at 4.6σ detection significance.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

On Achieving High Accuracy in Quantum Chemical Calculations of 3 d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

According to the article, the bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N, O, F, Cl, and S ligands, including those in the 3dMLBE20 database first compiled by Truhlar and co-workers with calculated and experimental values that have since been revised by various groups. In order to make a direct comparison of the accuracy of our ph-AFQMC calculations with previously published results from 10 DFT functionals, CCSD(T), and icMR-CCSD(T), we establish an objective selection protocol which utilizes the most recent experimental results except for a few cases with well-specified discrepancies. With the remaining set of 41 molecules, we find that ph-AFQMC gives robust agreement with experiment superior to that of all other methods, with a mean absolute error (MAE) of 1.4(4) kcal/mol and maximum error of 3(3) kcal/mol (parentheses account for reported experimental uncertainties and the statistical errors of our ph-AFQMC calculations). In comparison, CCSD(T) and B97, the best performing DFT functional considered here, have MAEs of 2.8 and 3.7 kcal/mol, respectively, and maximum errors in excess of 17 kcal/mol (for the CoS diatomic). While a larger and more diverse data set would be required to demonstrate that ph-AFQMC is truly a benchmark method for transition metal systems, our results indicate that the method has tremendous potential, exhibiting unprecedented consistency and accuracy compared to other approximate quantum chemical approaches.

Chemistry↗
DOE OSTI2017

Deconfinement, gradient, and cooling scales for pure SU(2) lattice gauge theory

Here we investigate the approach of pure SU(2) lattice gauge theory with the Wilson action to its continuum limit using the deconfining phase transition, the gradient flow and the cooling flow to set the scale. For the gradient and cooling scales we explore three different energy observables and two distinct reference values for the flow time. When the aim is to follow scaling towards the continuum limit, one gains at least a factor of 100 in computational efficiency by relying on the gradient instead of the deconfinement scale. Using cooling instead of the gradient flow one gains another factor of at least 34 in computational efficiency on the gradient flow part without any significant loss in the accuracy of scale setting. Concerning our observables, the message is to keep it simple. The Wilson action itself performs as well as or even better than the other two observables explored. Two distinct fitting forms for scaling are compared, of which one connects to asymptotic scaling. Differences of the obtained estimates show that systematic errors of length ratios, though only about 1%, can be considerably larger than statistical errors of the same observables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Forecasting super-sample covariance in future weak lensing surveys with SuperSCRAM

The observable universe contains density perturbations on scales larger than any finite volume survey. Perturbations on scales larger than a survey can measure degrade its power to constrain cosmological parameters. The dependence of survey observables such as the weak lensing power spectrum on these long-wavelength modes results in super-sample covariance. Accurately forecasting parameter constraints for future surveys requires accurately accounting for the super-sample effects. If super-sample covariance is in fact a major component of the survey error budget, it may be necessary to investigate mitigation strategies that constrain the specific realization of the long-wavelength modes. We present a Fisher matrix based formalism for approximating the magnitude of super-sample covariance and the effectiveness of mitigation strategies for realistic survey geometries. We implement our formalism in the public code SuperSCRAM: Super-Sample Covariance Reduction and Mitigation. We illustrate SuperSCRAM with an example application, where the modes contributing to supersample covariance in the WFIRST weak lensing survey are constrained by the low-redshift galaxy number counts in the wider LSST footprint. We find that super-sample covariance increases the volume of the error ellipsoid in 7D cosmological parameter space by a factor of 4.5 relative to Gaussian statistical errors only, but our simple mitigation strategy more than halves the contamination, to a factor of 2.0.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

An Adaptive Particle Tracking Algorithm for Lagrangian-Eulerian Simulations of Dispersed Multiphase Flows

The Lagrangian-Eulerian method is broadly used for simulations of dispersed multiphase flows by solving the continuous phase in the Eulerian framework while treating the dispersed phase as point particles in a Lagrangian framework. The accuracy of the Lagrangian-Eulerian method largely depends on the number of computational particles tracked for the Lagrangian phase. In this study, an adaptive Lagrangian particle tracking algorithm is proposed to balance the statistical error and the computational cost by dividing and merging the particles according to the local particle statistics in the computational domain. The computational particles are considered as weighted sampling points of the particle probability density functions (PDF) which represents a statistical equivalence of the Lagrangian phase. The algorithm is implemented as a part of a C++ library for Lagrangian particles, Grit, with performance portability to multi-core or many-core CPUs and Graphic Processing Unit (GPU) architectures. The accuracy of the proposed algorithm with two different schemes are studied through a test problem with analytical solutions for both the particle number density and momentum source term. The results are used to evaluate the proposed algorithm as well as to validate the parallel implementation.

Ge, Wenjun↗
DOE OSTI2017

The Correlation between Halo Mass and Stellar Mass for the Most Massive Galaxies in the Universe

We present measurements of the clustering of galaxies as a function of their stellar mass in the Baryon Oscillation Spectroscopic Survey. We compare the clustering of samples using 12 different methods for estimating stellar mass, isolating the method that has the smallest scatter at fixed halo mass. In this test, the stellar mass estimate with the smallest errors yields the highest amplitude of clustering at fixed number density. We find that the PCA stellar masses of Chen et al. clearly have the tightest correlation with halo mass. The PCA masses use the full galaxy spectrum, differentiating them from other estimates that only use optical photometric information. Using the PCA masses, we measure the large-scale bias as a function of M{sub ∗} for galaxies with logM{sub ∗}⩾11.4, correcting for incompleteness at the low-mass end of our measurements. Using the abundance matching ansatz to connect dark matter halo mass to stellar mass, we construct theoretical models of b(M{sub ∗}) that match the same stellar mass function but have different amounts of scatter in stellar mass at fixed halo mass, σ{sub logM∗}. Using this approach, we find σ{sub logM∗}=0.18{sub −0.02}{sup +0.01}. This value includes both intrinsic scatter as well as random errors in the stellar masses. To partially remove the latter, we use repeated spectra to estimate statistical errors on the stellar masses, yielding an upper limit to the intrinsic scatter of 0.16 dex.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Large-scale application of free energy perturbation calculations for antibody design

Abstract Alchemical free energy perturbation (FEP) is a rigorous and powerful technique to calculate the free energy difference between distinct chemical systems. Here we report our implementation of automated large-scale FEP calculations, using the Amber software package, to facilitate antibody design and evaluation. In combination with Hamiltonian replica exchange, our FEP simulations aim to predict the effect of mutations on both the binding affinity and the structural stability. Importantly, we incorporate multiple strategies to faithfully estimate the statistical uncertainties in the FEP results. As a case study, we apply our protocols to systematically evaluate variants of the m396 antibody for their conformational stability and their binding affinity to the spike proteins of SARS-CoV-1 and SARS-CoV-2. By properly adjusting relevant parameters, the particle collapse problems in the FEP simulations are avoided. Furthermore, large statistical errors in a small fraction of the FEP calculations are effectively reduced by extending the sampling, such that acceptable statistical uncertainties are achieved for the vast majority of the cases with a modest total computational cost. Finally, our predicted conformational stability for the m396 variants is qualitatively consistent with the experimentally measured melting temperatures. Our work thus demonstrates the applicability of FEP in computational antibody design.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Simulation of Statistical Fluctuations in the Spin Precession Measurements at RHIC

Measurements of the driven spin coherent precession S x (t)=S x (0) - S x (1) sin(ωt+φ 0 ) were initiated in RHIC Run13. The expected value of the precession amplitude S x (1) ~ 2 x 10 -4 is about the statistical error in a single measurement and data fit gives a biased estimate of the S x (1) . For a proper statistical interpretation of the results of the several measurements, statistical fluctuations were studied using Monte-Carlo simulation. Preliminary results of the spin precession measurements in RHIC Run13 are presented.

43 PARTICLE ACCELERATORS↗