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At least 1,333 records · Page 74

From deep TLS validation to ensembles of atomic models built from elemental motions. II. Analysis of TLS refinement results by explicit interpretation

TLS modelling was developed by Schomaker and Trueblood to describe atomic displacement parameters through concerted (rigid-body) harmonic motions of an atomic group [Schomaker & Trueblood (1968), Acta Cryst. B24, 63–76]. The results of a TLS refinement are T, L and S matrices that provide individual anisotropic atomic displacement parameters (ADPs) for all atoms belonging to the group. These ADPs can be calculated analytically using a formula that relates the elements of the TLS matrices to atomic parameters. Alternatively, ADPs can be obtained numerically from the parameters of concerted atomic motions corresponding to the TLS matrices. Both procedures are expected to produce the same ADP values and therefore can be used to assess the results of TLS refinement. Here, the implementation of this approach in PHENIX is described and several illustrations, including the use of all models from the PDB that have been subjected to TLS refinement, are provided.

59 BASIC BIOLOGICAL SCIENCES↗

An Informative Interpretation of Decision Theory: The Information Theoretic Basis for Signal-to-Noise Ratio and Log Likelihood Ratio

The signal processing concept of signal-to-noise ratio (SNR), in its role as a performance measure, is recast within the more general context of information theory, leading to a series of useful insights. Establishing generalized SNR (GSNR) as a rigorous information theoretic measure inherent in any set of observations significantly strengthens its quantitative performance pedigree while simultaneously providing a specific definition under general conditions. This directly leads to consideration of the log likelihood ratio (LLR): first, as the simplest possible information-preserving transformation (i.e., signal processing algorithm) and subsequently, as an absolute, comparable measure of information for any specific observation exemplar. Furthermore, the information accounting methodology that results permits practical use of both GSNR and LLR as diagnostic scalar performance measurements, directly comparable across alternative system/algorithm designs, applicable at any tap point within any processing string, in a form that is also comparable with the inherent performance bounds due to information conservation.

97 MATHEMATICS AND COMPUTING↗

Comparison and Interpretation of Admittance Spectroscopy and Deep Level Transient Spectroscopy from Co-Evaporated and Solution-Deposited Cu2ZnSn(Sx, Se1-x)4 Solar Cells

Cu2ZnSn(S, Se)4 (CZTSe) is an earth-abundant semiconductor with potential for economical thin-film photovoltaic devices. Short minority carrier lifetimes contribute to low open circuit voltage and efficiency. Deep level defects that may contribute to lower minority carrier lifetimes in kesterites have been theoretically predicted, however very little experimental characterization of these deep defects exists. In this work we use admittance spectroscopy (AS) and deep level transient spectroscopy (DLTS) to characterize devices built using CZTSSe absorber layers deposited via both coevaporation and solution processing. AS reveals a band of widely-distributed activation energies for traps or energy barriers for transport, especially in the solution deposited case. DLTS reveals signatures of deep majority and minority traps within both types of samples.

14 SOLAR ENERGY↗

Response to ‘Stochastic and deterministic interpretation of pool models’

Here, we concur with Azizi-Rad et al. (2021) that it is vital to critically evaluate and compare different soil carbon models, and we welcome the opportunity to further describe the unique contribution of the PROMISE model (Waring et al., 2020) to this literature. The PROMISE framework does share many features with established biogeochemical models, as our original manuscript highlighted in Table 1, and our work builds upon model innovations developed by many different groups, including that of Azizi-Rad and colleagues. Yet, the PROMISE framework is distinctive due to where it places mechanistic emphasis, and how these mechanisms are formalized in the mathematical model structure.

54 ENVIRONMENTAL SCIENCES↗

Thinking Beyond the Default User: The Impact of Gender, Stereotypes, and Modality on Interpretation of User Needs

Throughout the mechanical design process, designers, the majority of whom are men, often fail to consider the needs of women, resulting in consequences ranging from inconvenience to increased risk of serious injury or death. Although these biases are well studied in other fields of research, the mechanical design field lacks formal investigation into this phenomenon. In this study, engineering students (n = 301) took a survey in which they read a Persona describing a student makerspace user and a Walkthrough describing the user’s interaction with the makerspace while completing a project. During the Walkthrough, the user encountered various obstacles or Pain Points. Participants were asked to recall and evaluate the Pain Points that the user encountered and then evaluated their perceptions of the makerspace and user. Furthermore, the independent variables under investigation were the gender of the user Persona (woman, gender-neutral, or man), the Walkthrough room case (crafting or woodworking makerspace), and the modality of the Persona and Walkthrough (text- or audio-based). Results showed that participants from the Text-based modality were better able to recall Pain Points compared to participants from the Audio-based modality. Pain Points were assessed as more severe when they impacted women users, potentially stemming from protective paternalism. In addition to finding that the gender of a user impacted the way a task environment was perceived, results confirmed the presence of androcentrism, or “default man” assumptions, in the way designers view end users of unknown gender. Promisingly, providing user Persona information in an audio modality significantly reduced this bias compared to text-based modalities, indicating that providing richer detail in user personas has the capability to reduce gender bias in designers.

cognitive-based design↗

Field emission microscopy of carbon nanotube fibers: Evaluating and interpreting spatial emission

In this work, the authors quantify field emission properties of cathodes made from carbon nanotube (CNT) fibers. The cathodes were arranged in different configurations to determine the effect of cathode geometry on the emission properties. Various geometries were investigated including (1) flat cut fiber tip, (2) folded fiber, (3) looped fiber, and (4) fibers wound around a cylinder. The authors employ a custom field emission microscope to quantify I-V characteristics in combination with laterally resolved field-dependent electron emission area. Additionally, they look at the very early emission stages, first when a CNT fiber is turned on for the first time, which is then followed by multiple ramp-up/down runs. Upon the first turn on, all fibers demonstrated limited and discrete emission area. During ramping runs, all CNT fibers underwent multiple (minor and/or major) breakdowns, which improved emission properties in that turn-on field decreased and field enhancement factor and emission area both increased. It is proposed that breakdowns are responsible for removing initially undesirable emission sites caused by stray fibers higher than average. This initial breakdown process gives way to a larger emission area that is created when the CNT fiber subcomponents unfold and align with the electric field. Overall, the authors' results form the basis for careful evaluation of CNT fiber cathodes for dc or low frequency pulsed power systems in which large uniform area emission is required or for narrow beam high frequency applications in which high brightness is a must.

Image processing↗

Modeling sequential context effects in diagnostic interpretation of screening mammograms

Prior research has shown that physicians’ medical decisions can be influenced by sequential context, particularly in cases where successive stimuli exhibit similar characteristics when analyzing medical images. This type of systematic error is known to psychophysicists as sequential context effect as it indicates that judgments are influenced by features of and decisions about the preceding case in the sequence of examined cases, rather than being based solely on the peculiarities unique to the present case. We determine if radiologists experience some form of context bias, using screening mammography as the use case. To this end, we explore correlations between previous perceptual behavior and diagnostic decisions and current decisions. We hypothesize that a radiologist’s visual search pattern and diagnostic decisions in previous cases are predictive of the radiologist’s current diagnostic decisions. To test our hypothesis, we tasked 10 radiologists of varied experience to conduct blind reviews of 100 four-view screening mammograms. Eye-tracking data and diagnostic decisions were collected from each radiologist under conditions mimicking clinical practice. Perceptual behavior was quantified using the fractal dimension of gaze scanpath, which was computed using the Minkowski–Bouligand box-counting method. To test the effect of previous behavior and decisions, we conducted a multifactor fixed-effects ANOVA. Further, to examine the predictive value of previous perceptual behavior and decisions, we trained and evaluated a predictive model for radiologists’ current diagnostic decisions. ANOVA tests showed that previous visual behavior, characterized by fractal analysis, previous diagnostic decisions, and image characteristics of previous cases are significant predictors of current diagnostic decisions. Additionally, predictive modeling of diagnostic decisions showed an overall improvement in prediction error when the model is trained on additional information about previous perceptual behavior and diagnostic decisions.

60 APPLIED LIFE SCIENCES↗

Broadband Laser Ranging: Signal Analysis and Interpretation

Broadband laser ranging (BLR) is essentially a spectral interferometer used to infer distance to a moving target. The light source is a mode-locked fiber laser, and chromatic dispersion maps the spectral interference pattern into the time domain, yielding chirped beat signals at the detector. A BLR record is a sequence of these chirped signals, representing consecutive target positions. To infer distance to a target, each underlying pulse envelope must be consistently registered and subtracted despite environmentally-induced variability. Then, nonlinear transformation of the phase is applied to remove the chirp, an FFT is performed to determine the peak frequency of the de-chirped signal, and a calibration factor relating de-chirped frequency to distance results in target position. This article discusses these analysis steps are in detail.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

SU-E-J-102: Performance Variations Among Clinically Available Deformable Image Registration Tools in Adaptive Radiotherapy: How Should We Evaluate and Interpret the Result?

Purpose: To evaluate the performance variations in commercial deformable image registration (DIR) tools for adaptive radiation therapy. Methods: Representative plans from three different anatomical sites, prostate, head-and-neck (HN) and cranial spinal irradiation (CSI) with L-spine boost, were included. Computerized deformed CT images were first generated using virtual DIR QA software (ImSimQA) for each case. The corresponding transformations served as the “reference”. Three commercial software packages MIMVista v5.5 and MIMMaestro v6.0, VelocityAI v2.6.2, and OnQ rts v2.1.15 were tested. The warped contours and doses were compared with the “reference” and among each other. Results: The performance in transferring contours was comparable among all three tools with an average DICE coefficient of 0.81 for all the organs. However, the performance of dose warping accuracy appeared to rely on the evaluation end points. Volume based DVH comparisons were not sensitive enough to illustrate all the detailed variations while isodose assessment on a slice-by-slice basis could be tedious. Point-based evaluation was over-sensitive by having up to 30% hot/cold-spot differences. If adapting the 3mm/3% gamma analysis into the evaluation of dose warping, all three algorithms presented a reasonable level of equivalency. One algorithm had over 10% of the voxels not meeting this criterion for the HN case while another showed disagreement for the CSI case. Conclusion: Overall, our results demonstrated that evaluation based only on the performance of contour transformation could not guarantee the accuracy in dose warping. However, the performance of dose warping accuracy relied on the evaluation methodologies. Nevertheless, as more DIR tools are available for clinical use, the performance could vary at certain degrees. A standard quality assurance criterion with clinical meaning should be established for DIR QA, similar to the gamma index concept, in the near future.

60 APPLIED LIFE SCIENCES↗

Context for interpreting equilibrium climate sensitivity and transient climate response from the CMIP6 Earth system models

For the current generation of earth system models participating in the Coupled Model Intercomparison Project Phase 6 (CMIP6), the range of equilibrium climate sensitivity (ECS, a hypothetical value of global warming at equilibrium for a doubling of CO 2 ) is 1.8°C to 5.6°C, the largest of any generation of models dating to the 1990s. Meanwhile, the range of transient climate response (TCR, the surface temperature warming around the time of CO 2 doubling in a 1% per year CO 2 increase simulation) for the CMIP6 models of 1.7°C (1.3°C to 3.0°C) is only slightly larger than for the CMIP3 and CMIP5 models. Here we review and synthesize the latest developments in ECS and TCR values in CMIP, compile possible reasons for the current values as supplied by the modeling groups, and highlight future directions. Cloud feedbacks and cloud-aerosol interactions are the most likely contributors to the high values and increased range of ECS in CMIP6.

54 ENVIRONMENTAL SCIENCES↗

Interpretation of hydrothermal conditions, production-injection induced effects, and evidence for enhanced geothermal system-type heat exchange in response to >30 years of production at Roosevelt Hot Springs, Utah, USA

The Roosevelt Hot Springs hydrothermal system is located at the base of the Mineral Mountains in southwestern Utah on the eastern side of the Basin and Range. Hydrothermal activity is related to relatively recent bimodal magmatism, and the system is hosted in coarsely crystalline rock made of Oligocene–Miocene granitoids and Precambrian gneiss. The hydrothermal plume covers ~5 km 2 , with a maximum temperature of 268 °C at ~750 m depth, and a vertically extensive fault-fracture mesh east of the Opal Mound fault controls the upflow of hydrothermal fluids. Power generation (currently 38 MWe gross) began in 1984, and up through 2016, four wells were used for fluid production, and three wells were used for edge-field injection. Chemical analyses of produced fluids show that modern reservoir fluid compositions are similar to but more concentrated than those at the start of production, having near-neutral pH, total dissolved solids of 7000–10,000 mg/kg, and ionic ratios of Cl/HCO 3 ~50–100, Cl/SO4 ~50–100, and Na/K ~4–5. Chemical geothermometers indicate equilibration temperatures that mainly range between 240° and 300 °C. Early production induced a steep drop in pressure (~3.0–3.5 MPa), which was accompanied by a 250–300 m lowering of piezometric levels in wells and development of a shallow steam zone across the system. Hydrothermal fluid compositions evolved continuously in response to production-related steam-loss and injection breakthrough, which is reflected by gradual increases in chloride of up to 35% and stable isotope ratios of up to ~2‰δ 18 O and ~10‰δD. Simple mixing model calculations suggest that there has been a significant amount, ~10–20 MW th , of sustained multi-decadal heat mining and enhanced geothermal system (EGS)–type heat transfer by the injectate as it returns to the production zone. Overall, the two factors that have sustained long-term power production (currently 38 MWe gross) are the increased upflow of deep chloride water and, to a lesser extent, the mining of heat at <1 km depth.

58 GEOSCIENCES↗