Results for “Normal Distribution” — Page 75

DOE OSTI2015

SU-E-T-547: Modeling Biological Response to Proton Irradiation and Evaluating Its Potential Clinical Consequences

Purpose: In addition to physical uncertainties, proton therapy may also be associated with biologic uncertainties. Currently a generic RBE value of 1.1 is used for treatment planning. In this work the effects of variable RBE, in comparison to a fixed RBE, were evaluated by calculating the effective dose for proton treatments. Methods: The repair misrepair fixation (RMF) model was used to calculate variable proton RBEs. The RBE weighted spread-out Bragg peak (SOBP) dose in water phantom was calculated using Monte Carlo simulation and compared to 1.1 weighted SOBP dose. A head and neck proton treatment was used to evaluate the potential effects, by comparing the head and neck treatment plan computed with a commercial treatment planning system that incorporates fixed RBE of 1.1 and a Monte Carlo treatment planning system that incorporates variable RBE. Results: RBE calculations along the depth of SOBP showed that the RBE at the entrance is approximately 1 and reaches 1.1 near the center of the SOBP. However, in distal regions the RBE rises to higher values (up to 3.5 depending on the cell type). Comparison of commercial treatment plans using a fixed RBE of 1.1 and Monte Carlo using variable RBE showed noticeable differences in the effective dose distributions. Conclusion: The comparison of the treatment planning with fixed and variable RBE shows that using commercial treatment planning systems that incorporate fixed RBE (1.1) could Result in overestimation of the effective dose to part of head and neck target volumes, while underestimating the effective dose to the normal tissue beyond the tumor. The accurate variable RBE as a function of proton beam energy in patient should be incorporated in treatment planning to improve the accuracy of effective dose calculation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2015

TU-AB-BRB-00: New Methods to Ensure Target Coverage

The accepted clinical method to accommodate targeting uncertainties inherent in fractionated external beam radiation therapy is to utilize GTV-to-CTV and CTV-to-PTV margins during the planning process to design a PTV-conformal static dose distribution on the planning image set. Ideally, margins are selected to ensure a high (e.g. >95%) target coverage probability (CP) in spite of inherent inter- and intra-fractional positional variations, tissue motions, and initial contouring uncertainties. Robust optimization techniques, also known as probabilistic treatment planning techniques, explicitly incorporate the dosimetric consequences of targeting uncertainties by including CP evaluation into the planning optimization process along with coverage-based planning objectives. The treatment planner no longer needs to use PTV and/or PRV margins; instead robust optimization utilizes probability distributions of the underlying uncertainties in conjunction with CP-evaluation for the underlying CTVs and OARs to design an optimal treated volume. This symposium will describe CP-evaluation methods as well as various robust planning techniques including use of probability-weighted dose distributions, probability-weighted objective functions, and coverage optimized planning. Methods to compute and display the effect of uncertainties on dose distributions will be presented. The use of robust planning to accommodate inter-fractional setup uncertainties, organ deformation, and contouring uncertainties will be examined as will its use to accommodate intra-fractional organ motion. Clinical examples will be used to inter-compare robust and margin-based planning, highlighting advantages of robust-plans in terms of target and normal tissue coverage. Robust-planning limitations as uncertainties approach zero and as the number of treatment fractions becomes small will be presented, as well as the factors limiting clinical implementation of robust planning. Learning Objectives: To understand robust-planning as a clinical alternative to using margin-based planning. To understand conceptual differences between uncertainty and predictable motion. To understand fundamental limitations of the PTV concept that probabilistic planning can overcome. To understand the major contributing factors to target and normal tissue coverage probability. To understand the similarities and differences of various robust planning techniques To understand the benefits and limitations of robust planning techniques.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2014

SU-E-T-596: Axillary Nodes Radiotherapy Boost Field Dosimetric Impact Study: Oblique Field and Field Optimization in 3D Conventional Breast Cancer Radiation Treatment

Purpose: To evaluate dosimetric impact of two axillary nodes (AX) boost techniques: (1) posterior-oblique optimized field boost (POB), (2) traditional posterior-anterior boost (PAB) with field optimization (O-PAB), for a postmastectomy breast patient with positive axillary lymph nodes. Methods: Five patients, 3 left and 2 right chest walls, were included in this study. All patients were simulated in 5mm CT slice thickness. Supraclavicular (SC) and level I/II/III AX were contoured based on the RTOG atlas guideline. Five treatment plans, (1) tangential chest wall, (2) oblique SC including AX, (3) PAB, O-PAB and POB, were created for each patient. Three plan sums (PS) were generated by sum one of (3) plan with plan (1) and (2). The field optimization was done through PS dose distribution, which included a field adjustment, a fractional dose, a calculation location and a gantry angle selection for POB. A dosimetric impact was evaluated by comparing a SC and AX coverage, a PS maximum dose, an irradiated area percentage volume received dose over 105% prescription dose (V105), an ipsi-laterial mean lung dose (MLD), an ipsi-laterial mean humeral head dose (MHHD), a mean heart dose (MHD) (for left case only) and their DVH amount these three technique. Results: O-PAB, POB and PAB dosimetric results showed that there was no significant different on SC and AX coverage (p>0.43) and MHD (p>0.16). The benefit of sparing lung irradiation from PAB to O-PAB to POB was significant (p<0.004). PAB showed a highest PS maximum dose (p<0.005), V105 (p<0.023) and MLD (compared with OPAB, p=0.055). MHHD showed very sensitive to the patient arm positioning and anatomy. O-PAB convinced a lower MHHD than PAB (p=0.03). Conclusion: 3D CT contouring plays main role in accuracy radiotherapy. Dosimetric advantage of POB and O-PAB was observed for a better normal tissue irradiation sparing.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Optimization of the fractionated irradiation scheme considering physical doses to tumor and organ at risk based on dose–volume histograms

Purpose: Radiotherapy of solid tumors has been performed with various fractionation regimens such as multi- and hypofractionations. However, the ability to optimize the fractionation regimen considering the physical dose distribution remains insufficient. This study aims to optimize the fractionation regimen, in which the authors propose a graphical method for selecting the optimal number of fractions (n) and dose per fraction (d) based on dose–volume histograms for tumor and normal tissues of organs around the tumor. Methods: Modified linear-quadratic models were employed to estimate the radiation effects on the tumor and an organ at risk (OAR), where the repopulation of the tumor cells and the linearity of the dose-response curve in the high dose range of the surviving fraction were considered. The minimization problem for the damage effect on the OAR was solved under the constraint that the radiation effect on the tumor is fixed by a graphical method. Here, the damage effect on the OAR was estimated based on the dose–volume histogram. Results: It was found that the optimization of fractionation scheme incorporating the dose–volume histogram is possible by employing appropriate cell surviving models. The graphical method considering the repopulation of tumor cells and a rectilinear response in the high dose range enables them to derive the optimal number of fractions and dose per fraction. For example, in the treatment of prostate cancer, the optimal fractionation was suggested to lie in the range of 8–32 fractions with a daily dose of 2.2–6.3 Gy. Conclusions: It is possible to optimize the number of fractions and dose per fraction based on the physical dose distribution (i.e., dose–volume histogram) by the graphical method considering the effects on tumor and OARs around the tumor. This method may stipulate a new guideline to optimize the fractionation regimen for physics-guided fractionation.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

Global structure of isothermal diffuse X-ray emission along the Fermi bubbles

In our previous works, we found absorbed thermal X-ray plasma with kT ≃ 0.3 keV observed ubiquitously near the edges of the Fermi bubbles and interpreted this emission as weakly shock-heated Galactic halo gas. Here we present a systematic and uniform analysis of archival Suzaku (29 pointings; 6 newly presented) and Swift (68 pointings; 49 newly presented) data within Galactic longitudes |l| < 20° and latitude 5°≲ |b| < 60°, covering the whole extent of the Fermi bubbles. We show that the plasma temperature is constant at kT ≃ 0.30 ± 0.07 keV, while the emission measure (EM) varies by an order of magnitude, increasing toward the Galactic center (i.e., low |b|) with enhancements at the North Polar Spur (NPS), SE-claw, and NW-clump features. Moreover, the EM distribution of kT ≃ 0.30 keV plasma is highly asymmetric in the northern and southern bubbles. Although the association of the X-ray emission with the bubbles is not conclusive, we compare the observed EM properties with simple models assuming (i) a filled halo without bubbles, whose gas density follows a hydrostatic isothermal model (King profile), and (ii) a bubble-in-halo in which two identical bubbles expand into the halo, forming thick shells of swept halo gas. We argue that the EM profile in the north (b > 0°) favors (ii), whereas that of the south (b < 0°) is rather close to (i), but a weak excess signature is clearly detected also in the south like NPS (South Polar Spur). Such an asymmetry, if due to the bubbles, cannot be fully understood only by the inclination of bubbles’ axis against the Galactic disk normal, thus suggesting asymmetric outflow due to different environmental/initial conditions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Knockout beyond the dripline

In this contribution, we will describe neutron and proton removal from {sup 9}C and {sup 7}Be which are two particularly interesting nuclei entering the nucleo-synthesis pp-chain [1, 2]. Neutron and proton removal reactions have been used in the past twenty years to probe the single-particle structure of exotic nuclei. The core parallel-momentum distribution can give information on the angular momentum and spin of the nucleon initial state while the total removal cross section is sensitive to the asymptotic part of the initial wave function and also to the reaction mechanism. Because knockout is a peripheral reaction from which the Asymptotic Normalization Constant (ANC) of the single-particle wave function can be extracted, it has been used as an indirect method to obtain the rate of reactions like {sup 8}B(p,γ){sup 9}C or {sup 7}Be(p,γ){sup 8}B. Nucleon removal has recently been applied by the HiRA collaboration [3] to situations in which the remaining “core” is beyond the drip line, such as {sup 8}C and {sup 6}Be, unbound by one or more protons, and whose excitation-energy spectrum can be obtained by the invariant-mass method. By gating on the ground-state peak, “core” parallel-momentum distributions and total knockout cross sections have been obtained similar to previous studies with well-bound “cores”. In addition for each projectile, knock out to final bound states has also been obtained in several cases. We will report on the theoretical description and comparison to this experimental data for a few cases for which advances in the accuracy of the transfer-to-the continuum model [4, 5] have been made [6]. These include the use, when available, of “ab-initio” overlaps for the initial state [7] and in particular their ANC values [8]. Also, the construction of a nucleus-target folding potential for the treatment of the core-target S-matrix [9] using for the cores “ab-initio” densities [10] and state-of-the-art n−{sup 9}Be optical potentials [11]. Preliminary results and open problems will be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

TU-AB-BRB-03: Coverage-Based Treatment Planning to Accommodate Organ Deformable Motions and Contouring Uncertainties for Prostate Treatment

The accepted clinical method to accommodate targeting uncertainties inherent in fractionated external beam radiation therapy is to utilize GTV-to-CTV and CTV-to-PTV margins during the planning process to design a PTV-conformal static dose distribution on the planning image set. Ideally, margins are selected to ensure a high (e.g. >95%) target coverage probability (CP) in spite of inherent inter- and intra-fractional positional variations, tissue motions, and initial contouring uncertainties. Robust optimization techniques, also known as probabilistic treatment planning techniques, explicitly incorporate the dosimetric consequences of targeting uncertainties by including CP evaluation into the planning optimization process along with coverage-based planning objectives. The treatment planner no longer needs to use PTV and/or PRV margins; instead robust optimization utilizes probability distributions of the underlying uncertainties in conjunction with CP-evaluation for the underlying CTVs and OARs to design an optimal treated volume. This symposium will describe CP-evaluation methods as well as various robust planning techniques including use of probability-weighted dose distributions, probability-weighted objective functions, and coverage optimized planning. Methods to compute and display the effect of uncertainties on dose distributions will be presented. The use of robust planning to accommodate inter-fractional setup uncertainties, organ deformation, and contouring uncertainties will be examined as will its use to accommodate intra-fractional organ motion. Clinical examples will be used to inter-compare robust and margin-based planning, highlighting advantages of robust-plans in terms of target and normal tissue coverage. Robust-planning limitations as uncertainties approach zero and as the number of treatment fractions becomes small will be presented, as well as the factors limiting clinical implementation of robust planning. Learning Objectives: To understand robust-planning as a clinical alternative to using margin-based planning. To understand conceptual differences between uncertainty and predictable motion. To understand fundamental limitations of the PTV concept that probabilistic planning can overcome. To understand the major contributing factors to target and normal tissue coverage probability. To understand the similarities and differences of various robust planning techniques To understand the benefits and limitations of robust planning techniques.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

Rotation of X-ray polarization in the glitches of a silicon crystal monochromator

EXAFS studies on dilute samples are usually carried out by collecting the fluorescence yield using a large-area multi-element detector. This method is susceptible to the `glitches' produced by all single-crystal monochromators. Glitches are sharp dips or spikes in the diffracted intensity at specific crystal orientations. If incorrectly compensated, they degrade the spectroscopic data. Normalization of the fluorescence signal by the incident flux alone is sometimes insufficient to compensate for the glitches. Measurements performed at the state-of-the-art wiggler beamline I20-scanning at Diamond Light Source have shown that the glitches alter the spatial distribution of the sample's quasi-elastic X-ray scattering. Because glitches result from additional Bragg reflections, multiple-beam dynamical diffraction theory is necessary to understand their effects. Here, the glitches of the Si(111) four-bounce monochromator of I20-scanning just above the Ni K edge are associated with their Bragg reflections. A fitting procedure that treats coherent and Compton scattering is developed and applied to a sample of an extremely dilute (100 micromolal) aqueous solution of Ni(NO 3 ) 2 . The depolarization of the wiggler X-ray beam out of the electron orbit is modeled. The fits achieve good agreement with the sample's quasi-elastic scattering with just a few parameters. The X-ray polarization is rotated up to ±4.3° within the glitches, as predicted by dynamical diffraction. These results will help users normalize EXAFS data at glitches.

Sutter, John P.↗

DOE OSTI2015

SU-E-T-647: Quality Assurance of VMAT by Gamma Analysis Dependence On Low-Dose Threshold

Purpose: The AAPM TG-119 instructed institutions to use low-dose threshold (LDT) of 10% or a ROI determined by the jaw when they collected gamma analysis QA data of planar dose distribution. Also, based on a survey by Nelms and Simon, more than 70% of institutions use a LDT between 0% and 10% for gamma analysis. However, there are no clinical data to quantitatively demonstrate the impact of the LDT on the gamma index. Therefore, we performed a gamma analysis with LDTs of 0% to 15% according to both global and local normalization and different acceptance criteria: 3%/3 mm, 2%/2 mm, and 1%/1 mm. Methods: A total of 30 treatment plans—10 head and neck, 10 brain, and 10 prostate cancer cases—were randomly selected from the Varian Eclipse TPS, retrospectively. For the gamma analysis, a predicted portal image was acquired through a portal dose calculation algorithm in the Eclipse TPS, and a measured portal image was obtained using a Varian Clinac iX and an EPID. Then, the gamma analysis was performed using the Portal Dosimetry software. Results: For the global normalization, the gamma passing rate (%GP) decreased as the LDT increased, and all cases of low-dose thresholds exhibited a %GP above 95% for both the 3%/3 mm and 2%/2 mm criteria. However, for local normalization, the %GP increased as LDT increased. The gamma passing rate with LDT of 10% increased by 6.86%, 9.22% and 6.14% compared with the 0% in the case of the head and neck, brain and prostate for 3%/3 mm criteria, respectively. Conclusion: Applying the LDT in the global normalization does not have critical impact to judge patient-specific QA results. However, LDT for the local normalization should be carefully selected because applying the LDT could affect the average of the %GP to increase rapidly.

61 RADIATION PROTECTION AND DOSIMETRY↗

DOE OSTI2015

TU-AB-BRB-02: Stochastic Programming Methods for Handling Uncertainty and Motion in IMRT Planning

The accepted clinical method to accommodate targeting uncertainties inherent in fractionated external beam radiation therapy is to utilize GTV-to-CTV and CTV-to-PTV margins during the planning process to design a PTV-conformal static dose distribution on the planning image set. Ideally, margins are selected to ensure a high (e.g. >95%) target coverage probability (CP) in spite of inherent inter- and intra-fractional positional variations, tissue motions, and initial contouring uncertainties. Robust optimization techniques, also known as probabilistic treatment planning techniques, explicitly incorporate the dosimetric consequences of targeting uncertainties by including CP evaluation into the planning optimization process along with coverage-based planning objectives. The treatment planner no longer needs to use PTV and/or PRV margins; instead robust optimization utilizes probability distributions of the underlying uncertainties in conjunction with CP-evaluation for the underlying CTVs and OARs to design an optimal treated volume. This symposium will describe CP-evaluation methods as well as various robust planning techniques including use of probability-weighted dose distributions, probability-weighted objective functions, and coverage optimized planning. Methods to compute and display the effect of uncertainties on dose distributions will be presented. The use of robust planning to accommodate inter-fractional setup uncertainties, organ deformation, and contouring uncertainties will be examined as will its use to accommodate intra-fractional organ motion. Clinical examples will be used to inter-compare robust and margin-based planning, highlighting advantages of robust-plans in terms of target and normal tissue coverage. Robust-planning limitations as uncertainties approach zero and as the number of treatment fractions becomes small will be presented, as well as the factors limiting clinical implementation of robust planning. Learning Objectives: To understand robust-planning as a clinical alternative to using margin-based planning. To understand conceptual differences between uncertainty and predictable motion. To understand fundamental limitations of the PTV concept that probabilistic planning can overcome. To understand the major contributing factors to target and normal tissue coverage probability. To understand the similarities and differences of various robust planning techniques To understand the benefits and limitations of robust planning techniques.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Insights into the Mechanism of Chiral‐Induced Spin Selectivity: The Effect of Magnetic Field Direction and Temperature

Chiral oligopeptide monolayers are adsorbed on a ferromagnetic surface and their magnetoresistance is measured as a function of the angle between the magnetization of the ferromagnet and the surface normal. These measurements are conducted as a function of temperature for both enantiomers. The angle dependence is found to follow a changing trend with a period of 360°. Quantum simulations reveal that the angular distribution can be obtained only if the monolayer has significant effective spin orbit coupling (SOC), that includes contribution from the vibrations. The model shows that SOC only in the leads cannot reproduce the observed angular dependence. The simulation can reproduce the experiments if it included electron–phonon interactions and dissipation.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Evaluation of a visual interpretation method for tau-PET with 18 F-flortaucipir

Introduction: Positron emission tomography targeting tau (tau-PET) is a promising diagnostic tool for the identification of Alzheimer's disease (AD). Currently available data rely on quantitative measures, and a visual interpretation method, critical for clinical translation, is needed. Methods: In this work, we developed a visual interpretation method for 18 F-flortaucipir tau-PET and tested it on 274 individuals (cognitively normal controls, patients with mild cognitive impairment [MCI], AD dementia, and non-AD diagnoses). Two readers interpreted 18 F-flortaucipir PET using two complementary indices: a global visual score and a visual distribution pattern. Results: Global visual scores were reliable, correlated with global cortical 18 F-flortaucipir standardized uptake value ratio (SUVR) and were associated with clinical diagnosis and amyloid status. The AD-like 18 F-flortaucipir pattern had good sensitivity and specificity to identify amyloid-positive patients with AD dementia or MCI. Discussion: This 18 F-flortaucipir visual rating scheme is associated with SUVR quantification, clinical diagnosis, and amyloid status, and constitutes a promising approach to tau measurement in clinical settings.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Erratum to: Constraining couplings of top quarks to the Z boson in $ t\overline{t} $ + Z production at the LHC

We study top quark pair production in association with a Z boson at the Large Hadron Collider (LHC) and investigate the prospects of measuring the couplings of top quarks to the Z boson. To date these couplings have not been constrained in direct measurements. Such a determination will be possible for the first time at the LHC. Our calculation improves previous coupling studies through the inclusion of next-to-leading order (NLO) QCD corrections in production and decays of all unstable particles. We treat top quarks in the narrow-width approximation and retain all NLO spin correlations. To determine the sensitivity of a coupling measurement we perform a binned log-likelihood ratio test based on normalization and shape information of the angle between the leptons from the Z boson decay. The obtained limits account for statistical uncertainties as well as leading theoretical systematics from residual scale dependence and parton distribution functions. We use current CMS data to place the first direct constraints on the ttbZ couplings. We also consider the upcoming high-energy LHC run and find that with 300 inverse fb of data at an energy of 13 TeV the vector and axial ttbZ couplings can be constrained at the 95% confidence level to C_V=0.24^{+0.39}_{-0.85} and C_A=-0.60^{+0.14}_{-0.18}, where the central values are the Standard Model predictions. This is a reduction of uncertainties by 25% and 42%, respectively, compared to an analysis based on leading-order predictions. We also translate these results into limits on dimension-six operators contributing to the ttbZ interactions beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Particle rotations and energy dissipation during mechanical compression of granular materials

Here, we present new in-situ measurements of particle rotations and energy dissipation during compression of 3D packings of stiff, frictional particles. Two confined, uniaxial compression tests with different degrees of lateral confinement are discussed. X-ray computed tomography and 3D X-ray diffraction were combined to provide inter-particle forces, slip and roll distances, twist angles, and energy dissipation at all inter-particle contacts. Each of these measured quantities followed exponential distributions above their respective mean values and power-law distributions below their mean values in both experiments. Changes in these distributions during experiments suggest that the quantities generally became more homogeneous with increasing overall sample stress. Contact roll and slip distances, twist angles, and energy dissipation were all more heterogeneous than inter-particle normal force magnitudes in both experiments. Energy dissipation due to inter-particle slipping accounted for 95% of the total energy dissipated in both experiments. Dissipation mechanisms at inter-particle contacts bearing more than the mean normal force were responsible for approximately 70% of each sample’s dissipated energy at each load step, even though these contacts constituted approximately 40% of the total number of contacts.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Effect of build geometry on the β-grain structure and texture in additive manufacture of Ti-6Al-4V by selective electron beam melting

With titanium alloys, the solidification conditions in Additive Manufacturing (AM) frequently lead to coarse columnar β-grain structures. The effect of geometry on the variability in the grain structure and texture, seen in Ti-6Al-4V alloy components produced by Selective Electron Beam Melting (SEBM), has been investigated. Reconstruction of the primary β-phase, from α-phase EBSD data, has confirmed that in bulk sections where in-fill “hatching” is employed growth selection favours columnar grains aligned with an <001> {sub β} direction normal to the deposited powder layers; this results in a coarse β-grain structure with a strong < 001 > {sub β} fibre texture (up 8 x random) that can oscillate between a near random distribution around the fibre axis and cube reinforcement with build height. It is proposed that this behaviour is related to the highly elongated melt pool and the raster directions alternating between two orthogonal directions every layer, which on average favours grains with cube alignment. In contrast, the outline, or “contour”, pass produces a distinctly different grain structure and texture resulting in a skin layer on wall surfaces, where nucleation occurs off the surrounding powder and growth follows the curved surface of the melt pool. This structure becomes increasingly important in thin sections. Local heterogeneities have also been found within different section transitions, resulting from the growth of skin grain structures into thicker sections. Texture simulations have shown that the far weaker α-texture (∼ 3 x random), seen in the final product, arises from transformation on cooling occurring with a near random distribution of α-plates across the 12 variants possible from the Burgers relationship. - Highlights: • Distinctly different skin and bulk structures are produced by the contour and hatching passes. • Bulk sections contain coarse β-grains with a < 001 > fibre texture in the build direction. • This oscillates between a random distribution around the axis and cube reinforcement. • In the skin layer nucleation occurs off the surrounding powder bed and growth occurs inwards. • Simulations show that a weak α-texture results from a random distribution across habit variants.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Enhanced piezoelectric output voltage and Ohmic behavior in Cr-doped ZnO nanorods

Highlights: • Low cost highly crystalline Cr-doped ZnO nanorods were synthesized. • Enhancement in dielectric, piezoelectric and ferroelectric properties were observed. • A high output voltage was obtained in AFM. • Cr-doping resulted in enhanced conductivity and better Ohmic behavior in ZnO/Ag contact. - Abstract: Highly crystalline Cr-doped ZnO nanorods (NRs) were synthesized by solution technique. The size distribution was analyzed by high resolution tunneling electron microscope (HRTEM) and particle size analyzer. In atomic force microscope (AFM) studies, peak to peak 8 mV output voltage was obtained on the application of constant normal force of 25 nN. It showed high dielectric constant (980) with phase transition at 69 °C. Polarization vs. electric field (P–E) loops with remnant polarization (6.18 μC/cm{sup 2}) and coercive field (0.96 kV/cm) were obtained. In I–V studies, Cr-doping was found to reduce the rectifying behavior in the Ag/ZnO Schottky contact which is useful for field effect transistor (FET) and solar cell applications. With these excellent properties, Cr-doped ZnO NRs can be used in nanopiezoelectronics, charge storage and ferroelectric applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Evaluating Retention Index Score Assumptions to Refine GC–MS Metabolite Identification

As metabolomics grows into a high-throughput and high demand research field, current metrics for the identification of small molecules in gas chromatography–mass spectrometry (GC–MS) still require manual verification. Though steps have been taken to improve scoring metrics by combining spectral similarity (SS) and retention index (RI), the problem persists. A large body of literature has analyzed and refined SS scores, but few studies have explicitly studied improvements to RI scores. Here, in this study, we examined whether uninvestigated assumptions of the RI score are valid and propose ways to improve them. Query RIs were matched to library RI with a generous window of ±35 to avoid unintentional removal of valid compound identifications. Each match was manually verified as a true positive (TP), true negative, or unknown. Metabolites with at least 30 TP identifications were included in downstream analyses, resulting in a total of 87 metabolites from samples of varying complexity and type (e.g., amino acid mixtures, human urine, fungal species, and so on.). Our results showed that the RI score assumptions of normality, consistent variance across metabolites, and a mean error centered at 0 are often violated. We demonstrated through a cross-validation analysis that modifying these underlying assumptions according to empirical metabolite-specific distributions improved the TP and negative rankings. Further, we statistically determined the minimum number of samples required to estimate distributional parameters for scoring metrics. Overall, this work proposes a robust statistical pipeline to reduce the time bottleneck of metabolite identification by improving RI scores and thus minimize the effort to complete manual verification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Statistical White-Line Analysis in High-Throughput TXM-XANES for Chemical State Quantification

The transmission X-ray microscopy (TXM) based X-ray absorption near-edge structure (XANES) technique provides three-dimensional mapping of element-specific chemical states at nanometer-scale spatial resolution and micrometer-scale fields of view. However, compared to conventional volume-averaged XANES (VA-XANES) measurements, the inherently small voxel size in TXM-XANES leads to a lower signal-to-noise ratio, making full-spectrum analysis computationally demanding and less robust. Here, we present the structural and compositional conditions for a statistical white-line analysis framework under which chemical state information can be directly extracted from the white-line peak position in voxel spectra without the need for voxel-wise background subtraction or normalization, under well-defined structural and compositional conditions. The method is validated on layered oxide cathode materials, where low-order polynomial fitting accurately reproduces white-line features, and the extracted energy distributions correlate strongly with VA-XANES results. This statistical approach enables high-throughput, dose-efficient, and noise-robust chemical state quantification in TXM-XANES, offering broad applicability to functional materials requiring nanoscale oxidation-state mapping.

TXM↗