Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE)
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
SEARCH · Engineering Papers
Results for “Reproducibility”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Data Reproducibility of Spin-Echo Small-Angle Neutron Scattering Instruments
Spin-echo small-angle neutron scattering (SESANS) is a unique method to measure structures of materials in real space with length scales from ∼ 30 μm to ∼20 µm. As shown in Figure 1, the accessible length scale of SESANS is given by its ability to encode the momentum transfer into the Larmor phase, namely Φ = $\vec{𝛿}$ ⋅ $\vec{𝑄}$, where $\vec{𝑄}$ is the momentum transfer and $\vec{𝛿}$ is the encoding vector of the setup and its projection along Q (δQ) is called spin-echo length (SEL). The spin echo length, which is synonymous with the spatial correlation distance probed, is defined as the following 𝛿𝑄 ∝ 𝜆 2 𝐵𝐿cot𝜃 where 𝜆 is neutron wavelength, B is magnetic field, L is length of the parallelogram magnetic field region, and 𝜃 is the angle between the inclined magnetic field boundary and the beam direction, as shown in Figure 1. The result of the SESANS experiment is a Hankel transformation of the SANS scattering function I(Q), which yields the correlation function of the sample in real space.
47 OTHER INSTRUMENTATION↗
Structuring superconductor data with ontology: reproducing historical datasets as knowledge bases
Not Available
Ishii, Masashi (ORCID:0000000303572832)↗
REPRODUCING THE STELLAR MASS/HALO MASS RELATION IN SIMULATED {Lambda}CDM GALAXIES: THEORY VERSUS OBSERVATIONAL ESTIMATES
We examine the present-day total stellar-to-halo mass (SHM) ratio as a function of halo mass for a new sample of simulated field galaxies using fully cosmological, {Lambda}CDM, high-resolution SPH + N-body simulations. These simulations include an explicit treatment of metal line cooling, dust and self-shielding, H{sub 2}-based star formation (SF), and supernova-driven gas outflows. The 18 simulated halos have masses ranging from a few times 10{sup 8} to nearly 10{sup 12} M{sub Sun }. At z = 0, our simulated galaxies have a baryon content and morphology typical of field galaxies. Over a stellar mass range of 2.2 Multiplication-Sign 10{sup 3}-4.5 Multiplication-Sign 10{sup 10} M{sub Sun} we find extremely good agreement between the SHM ratio in simulations and the present-day predictions from the statistical abundance matching technique presented in Moster et al. This improvement over past simulations is due to a number systematic factors, each decreasing the SHM ratios: (1) gas outflows that reduce the overall SF efficiency but allow for the formation of a cold gas component; (2) estimating the stellar masses of simulated galaxies using artificial observations and photometric techniques similar to those used in observations; and (3) accounting for a systematic, up to 30% overestimate in total halo masses in DM-only simulations, due to the neglect of baryon loss over cosmic times. Our analysis suggests that stellar mass estimates based on photometric magnitudes can underestimate the contribution of old stellar populations to the total stellar mass, leading to stellar mass errors of up to 50% for individual galaxies. These results highlight that implementing a realistic high density threshold for SF considerably reduces the overall SF efficiency due to more effective feedback. However, we show that in order to reduce the perceived tension between the SF efficiency in galaxy formation models and in real galaxies, it is very important to use proper techniques to compare simulations with observations.
79 ASTRONOMY AND ASTROPHYSICS↗
CAN WE REPRODUCE THE X-RAY BACKGROUND SPECTRAL SHAPE USING LOCAL ACTIVE GALACTIC NUCLEI?
The X-ray background (XRB) is due to the aggregate of active galactic nuclei (AGNs), which peak in activity at z {approx} 1 and is often modeled as the sum of different proportions of unabsorbed, moderately, and heavily absorbed AGN. We present the summed spectrum of a complete sample of local AGN (the Northern Galactic Cap of the 58 month Swift/BAT catalog, z < 0.2) using 0.4-200 keV data and directly determine the different proportions of unabsorbed, moderately and heavily absorbed AGN that make up the summed spectrum. This stacked low redshift AGN spectrum is remarkably similar in shape to the XRB spectrum (when shifted to z {approx} 1), but the observed proportions of different absorption populations differ from most XRB synthesis models. AGN with Compton-thick absorption account for only {approx}12% of the sample, but produce a significant contribution to the overall spectrum. We confirm that Compton reflection is more prominent in moderately absorbed AGN and that the photon index differs intrinsically between unabsorbed and absorbed AGN. The AGN in our sample account for only {approx}1% of the XRB intensity. The reproduction of the XRB spectral shape suggests that strong evolution in individual AGN properties is not required between z {approx} 0 and 1.
79 ASTRONOMY AND ASTROPHYSICS↗
CORAL: A framework for rigorous self-validated data modeling and integrative, reproducible data analysis
Abstract Background Many organizations face challenges in managing and analyzing data, especially when relevant datasets arise from multiple sources and methods. Analyzing heterogeneous datasets and additional derived data requires rigorous tracking of their interrelationships and provenance. This task has long been a Grand Challenge of data science and has more recently been formalized in the FAIR principles: that all data objects be Findable, Accessible, Interoperable, and Reusable, both for machines and for people. Adherence to these principles is necessary for proper stewardship of information, for testing regulatory compliance, for measuring the efficiency of processes, and for facilitating reuse of data-analytical frameworks. Findings We present the Contextual Ontology-based Repository Analysis Library (CORAL), a platform that greatly facilitates adherence to all 4 of the FAIR principles, including the especially difficult challenge of making heterogeneous datasets Interoperable and Reusable across all parts of a large, long-lasting organization. To achieve this, CORAL's data model requires that data generators extensively document the context for all data, and our tools maintain that context throughout the entire analysis pipeline. CORAL also features a web interface for data generators to upload and explore data, as well as a Jupyter notebook interface for data analysts, both backed by a common API. Conclusions CORAL enables organizations to build FAIR data types on the fly as they are needed, avoiding the expense of bespoke data modeling. CORAL provides a uniquely powerful platform to enable integrative cross-dataset analyses, generating deeper insights than are possible using traditional analysis tools.
97 MATHEMATICS AND COMPUTING↗
Residual Optically Stimulated Luminescent (OSL) Signals for Al 2 O 3 :C and a Readout System with Reproducible Partial Signal Clearance
Optically stimulated luminescent dosimeters (OSLDs) are devices that, when stimulated with light, emit light in proportion to the integrated ionizing radiation dose. The stimulation of OSL material results in the loss of a small fraction of signal stored within the dosimetric traps. Previous studies have investigated the signal loss due to readout stimulation, and the optical annealing of OSLDs. This study builds on former research by examining the behavior of OSL signal after annealing, exploring the functionality of a previously developed signal loss model, and comparing uncertainties for dosimeters reused with or without annealing. For a completely annealed dosimeter, the minimum signal level was 56 ± 8 counts, and readings followed a Gaussian distribution. For dosimeters above this signal level, the fractional signal loss due to the reading process has a linear relationship with the calculated signal. At low signal levels (below 20,000 counts), in this OSLD system,calculated signal percent errors increase significantly but otherwise are on average 0.72 ± 0.27%, 0.40 ± 0.19%, 0.33±0.12%, and 0.24±0.07% for 30, 75, 150, and 300 readings. Theoretical calculations of uncertainties showed that annealing before reusing dosimeters allows for dose errors below 1% with as few as 30 readings. Reusing dosimeters multiple times increases the dose errors especially with low numbers of readouts, so theoretically around 300 readings would be necessary to achieve errors around 1% or below in most scenarios. Note that these dose errors do not include the error associated with the signal-to-dose conversion factor.
61 RADIATION PROTECTION AND DOSIMETRY↗
Some Challenges in Making Accurate and Reproducible Measurements of Minority Carrier Lifetime in High-Quality Si Wafers
Abstract not provided
14 SOLAR ENERGY↗
Ability of Short Term Performance Tests to Reproduce the Results of a One-Year Adjusted Energy Test for Non-Concentrating PV Systems
Abstract not provided
14 SOLAR ENERGY↗
Reproducing the 'Framing' by a Sequential Stress Test
The 'Framing' (local discoloration along cell edges) was induced by a simple sequential accelerated stress test (consisting of hygrothermal- and UV-stressors) applied to the PV modules with high OTR (oxygen transmission rate) backsheet, irrespective of the inclusion of UV-absorber in poly(ethylene-co-vinyl acetate) (EVA) encapsulant. UV-fluorescence imaging of the PV modules suggests that the spatially-inhomogeneous degradation of EVA material under UV-irradiating conditions is correlated to this 'Framing' indicating an underlying common mechanism. These findings would contribute to the development of test procedures to broadly mimic the actual failures observed in fielded PV.
14 SOLAR ENERGY↗
A Reproducible Validation of Algorithms for Estimating Array Tilt and Azimuth from Photovoltaic Power Time Series
In this research, we assess the viability of four different, publicly available algorithms for estimating the azimuth and tilt parameters of solar photovoltaic systems using only the associated AC power time series data and site latitude-longitude coordinates. In this work, we curated a benchmarking data set of 44 fixed-tilt systems, comprising 275 measured AC power inverter data streams, with known azimuth and tilt parameters. Additionally, we isolated test cases in the data set with real- world issues, including shading and clipping, to determine how algorithm performance varies based on the presence of these phenomena. Using this data set for benchmarking, we evaluated the estimated vs. actual system characteristics for each algorithm, as well as the associated algorithm execution time using a standardized benchmarking process. The two highest performing algorithms were the Solar Data Tools and the PVWatts 5- based methods, which both achieved a median absolute error of approximately 5 and 1 degrees for azimuth and tilt, respectively. During run time analysis, the SDT method was approximately 5 times faster than the PVWatts 5-based method, with the median execution time for a stream varying between 6 and 8 seconds vs. a median run time of 31 seconds for the PVWatts 5-based method.
azimuth↗
Role of consistent terminology in XPS reproducibility
The use of inconsistent and incorrect terminology in scientific publications contributes to misunderstanding, confusion, and erroneous results in the scientific literature. This issue is of particular importance in x-ray photoelectron spectroscopy (XPS) that is in widespread use for many different purposes by scientists with diverse backgrounds. A set of surface analysis terminology, approved through consensus by international experts, has been developed by International Organization for Standardization Technical Committee TC201 on Surface Chemical Analysis. To encourage wide use, the terminology is accessible at several web sites free of charge. This short overview provides examples to highlight the importance of agreed terminology in eliminating confusion between similar terms. Examples are provided of terms that are commonly misused or confused in the literature. Other examples highlight terminology that provides a common basis for comparing instrument parameters and performance. As science advances, it is important to clarify terminology for describing evolving concepts and developments important to XPS.
96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
Introduction to topical collection: Reproducibility challenges and solutions with a focus on guides to XPS analysis
Abstract not provided.
47 OTHER INSTRUMENTATION↗
SU-E-J-175: Comparison of the Treatment Reproducibility of Tumors Affected by Breathing Motion
Purpose: The aim of the dose distribution simulations was to form a global idea of intensity-modulated radiation therapy (IMRT) realization, by its comparison to three-dimensional conformal radiation therapy (3DCRT) delivery for tumors affected by respiratory motion. Methods: In the group of 10patients both 3DCRT and IMRT plans were prepared.For each field the motion kernel was generated with the largest movement amplitude of 4;6 and 8mm.Additionally,the sets of reference measurements were made in no motion conditions(0 mm).The evaluation of plan delivery,using a diode array placed on moving platform,was based on the Gamma Index analysis with distance to agreement of 3mm and dose difference of 3%. Results: IMRT plans tended to spare doses delivered to lungs compared to 3DCRT.Nonetheless,analyzed volumes showed no significant difference between the static and dynamic techniques,except for the volumes of both lungs receiving 10 and 15Gy.After adding the components associated with the respiratory movement,all IMRT lung parameters evaluated for the ipsilateral,contralateral and both lungs together,revealed considerable differences between the 0vs.6, 0vs.8 and 4vs.8-mm amplitudes.Similar results were obtained for the 3DCRT lung measurements,but without significance between the 0vs.6-mm amplitude.Taking into account the CTV score parameter in 3DCRT and IMRT plans,there was no statistically significant difference between the motion patterns with the smallest amplitudes.The differences were found for the 8-mm amplitude when it was compared both with static conditions and 4-mm amplitude (for 3DCRT) and between 0vs.6, 0vs.8 and 4vs.8-mm amplitudes (for IMRT).All accepted and measured 3DCRT and IMRT doses to spinal cord,esophagus and heart were always below the QUANTEC limits. Conclusion: The application of IMRT technique in lung radiotherapy affords possibilities for reducing the lung doses.For maximal amplitudes of breathing trajectory below 4mm,the disagreement between CTV planned and delivered dose distribution can be neglected.Whereas respiratory motion with an amplitude above 5mm leads to significant changes in IMRT delivery.
60 APPLIED LIFE SCIENCES↗
SU-F-303-10: Impact of Visual Biofeedback On Respiratory Reproducibility in 4DMRI
Purpose: Precise radiation therapy (RT) for abdominal lesions is complicated by respiratory motion and suboptimal soft tissue contrast in 4DCT. 4DMRI offers improved contrast. However, long scan times and irregular breathing patterns can be limiting. To address this, we introduced visual biofeedback (VBF) into 4DMRI. Methods: Eight healthy volunteers were consented to an IRB-approved protocol. Prospective respiratory-triggered, T2-weighted coronal 4DMRIs were acquired on an open 1.0T MR- SIM. VBF was integrated using an MR-compatible interactive breath-hold control system. Subjects visually monitored their breathing patterns to stay within pre-determined tolerances. 4DMRIs were acquired with and without VBF for 2–8 phase acquisitions. Normalized respiratory waveforms were evaluated for scan time, duty cycle (programmed/acquisition time), breathing period, end-inhale (EI) amplitude, and breathing variability (coefficient of variation, EI-COV). B-spline-based deformable image registration propagated contours from end-exhale (EE) to EI phases. Respiration-induced liver motion was calculated via centroid analysis and compared. Results: Incorporating VBF reduced 2-phase acquisition time (4.7±0.6 and 5.6±1.4 minutes with and without VBF, respectively) while reducing the amplitude EI-COV by 53.0±8.1%. On average, incorporating VBF reduced 8-phase 4DMRI acquisition times by 1.7±1.2 minutes and EI-COVs by 46.0±15.8%. Using VBF yielded higher duty cycles than free breathing (34.7% versus 28.3%, respectively). 4DMRI acquisition time was reduced for the cohort with VBF despite breathing rate remaining similar (10.5±4.0 with vs. 10.6±3.3 BPM without). Respiratory waveforms showed higher EI amplitude with VBF (0.84±0.05 a.u.) as compared to 0.72±0.06 a.u. without. This translated to differences in liver excursions, where superior-inferior, anterior-posterior, and left-right EE-EI displacements were 14.3±3.6, 4.8±2.1, and 1.6±1.0 mm, respectively, with VBF compared to 13.0±6.2, 3.8±2.4, and 1.2±1.4 mm without. Conclusion: Incorporating VBF system into 4DMRI substantially reduced acquisition time and breathing variability. While VBF reduced liver motion variability, differences in excursion were observed, suggesting that implementation will be required throughout the RT workflow. Research supported in part by a grant from Philips HealthCare (Best, Netherlands) and an equipment evaluation agreement with MedSpira.
60 APPLIED LIFE SCIENCES↗
TU-F-CAMPUS-T-04: Variations in Nominally Identical Small Fields From Photon Jaw Reproducibility and Associated Effects On Small Field Dosimetric Parameters
Purpose: To investigate uncertainties in small field output factors and detector specific correction factors from variations in field size for nominally identical fields using measurements and Monte Carlo simulations. Methods: Repeated measurements of small field output factors are made with the Exradin W1 (plastic scintillation detector) and the PTW microDiamond (synthetic diamond detector) in beams from the Elekta Precise linear accelerator. We investigate corrections for a 0.6x0.6 cm{sup 2} nominal field size shaped with secondary photon jaws at 100 cm source to surface distance (SSD). Measurements of small field profiles are made in a water phantom at 10 cm depth using both detectors and are subsequently used for accurate detector positioning. Supplementary Monte Carlo simulations with EGSnrc are used to calculate the absorbed dose to the detector and absorbed dose to water under the same conditions when varying field size. The jaws in the BEAMnrc model of the accelerator are varied by a reasonable amount to investigate the same situation without the influence of measurements uncertainties (such as detector positioning or variation in beam output). Results: For both detectors, small field output factor measurements differ by up to 11 % when repeated measurements are made in nominally identical 0.6x0.6 cm{sup 2} fields. Variations in the FWHM of measured profiles are consistent with field size variations reported by the accelerator. Monte Carlo simulations of the dose to detector vary by up to 16 % under worst case variations in field size. These variations are also present in calculations of absorbed dose to water. However, calculated detector specific correction factors are within 1 % when varying field size because of cancellation of effects. Conclusion: Clinical physicists should be aware of potentially significant uncertainties in measured output factors required for dosimetry of small fields due to field size variations for nominally identical fields.
07 ISOTOPE AND RADIATION SOURCES↗