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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

ROTATION–ACTIVITY CORRELATIONS IN K AND M DWARFS. I. STELLAR PARAMETERS AND COMPILATIONS OF v sin i AND P /sin i FOR A LARGE SAMPLE OF LATE-K AND M DWARFS

The reliable determination of rotation–activity correlations (RACs) depends on precise measurements of the following stellar parameters: T {sub eff}, parallax, radius, metallicity, and rotational speed v sin i . In this paper, our goal is to focus on the determination of these parameters for a sample of K and M dwarfs. In a future paper (Paper II), we will combine our rotational data with activity data in order to construct RACs. Here, we report on a determination of effective temperatures based on the ( R – I ){sub C} color from the calibrations of Mann et al. and Kenyon and Hartmann for four samples of late-K, dM2, dM3, and dM4 stars. We also determine stellar parameters ( T {sub eff}, log( g ), and [M/H]) using the principal component analysis–based inversion technique for a sample of 105 late-K dwarfs. We compile all effective temperatures from the literature for this sample. We determine empirical radius–[M/H] correlations in our stellar samples. This allows us to propose new effective temperatures, stellar radii, and metallicities for a large sample of 612 late-K and M dwarfs. Our mean radii agree well with those of Boyajian et al. We analyze HARPS and SOPHIE spectra of 105 late-K dwarfs, and we have detected v sin i in 92 stars. In combination with our previous v sin i measurements in M and K dwarfs, we now derive P /sin i measures for a sample of 418 K and M dwarfs. We investigate the distributions of P /sin i , and we show that they are different from one spectral subtype to another at a 99.9% confidence level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Fraction of Cool-core Clusters in X-Ray versus SZ Samples Using Chandra Observations

We derive and compare the fractions of cool-core clusters in the Planck Early Sunyaev–Zel’dovich sample of 164 clusters with z⩽0.35 and in a flux-limited X-ray sample of 100 clusters with z⩽0.30, using Chandra observations. We use four metrics to identify cool-core clusters: (1) the concentration parameter, which is the ratio of the integrated emissivity profile within 0.15 r {sub 500} to that within r {sub 500}; (2) the ratio of the integrated emissivity profile within 40 kpc to that within 400 kpc; (3) the cuspiness of the gas density profile, which is the negative of the logarithmic derivative of the gas density with respect to the radius, measured at 0.04 r {sub 500}; and (4) the central gas density, measured at 0.01 r {sub 500}. We find that the sample of X-ray-selected clusters, as characterized by each of these metrics, contains a significantly larger fraction of cool-core clusters compared to the sample of SZ-selected clusters (44% ± 7% versus 28% ± 4% using the concentration parameter in the 0.15–1.0 r {sub 500} range, 61% ± 8% versus 36% ± 5% using the concentration parameter in the 40–400 kpc range, 64% ± 8% versus 38% ± 5% using the cuspiness, and 53% ± 7% versus 39 ± 5% using the central gas density). Qualitatively, cool-core clusters are more X-ray luminous at fixed mass. Hence, our X-ray, flux-limited sample, compared to the approximately mass-limited SZ sample, is overrepresented with cool-core clusters. We describe a simple quantitative model that uses the excess luminosity of cool-core clusters compared to non-cool-core clusters at fixed mass to successfully predict the observed fraction of cool-core clusters in X-ray-selected samples.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The Solar System calcium isotopic composition inferred from Ryugu samples

The Hayabusa2 spacecraft has returned samples from the Cb-type asteroid (162173) Ryugu to Earth. Previous petrological and chemical analyses support a close link between Ryugu and CI chondrites that are presumed to be chemically the most primitive meteorites with a solar-like composition. However, Ryugu samples are highly enriched in Ca compared to typical CI chondrites. To identify the cause of this discrepancy, here we report stable Ca isotopic data (expressed as δ 44/40 Ca SRM915a ) for returned Ryugu samples collected from two sites. We found that samples from both sites have similar δ 44/40 Ca SRM915a (0.58 ± 0.03 ‰ and 0.55 ± 0.08 ‰, 2 s.d.) that fall within the range defined by CIs. This isotopic similarity suggests that the Ca budget of CIs and Ryugu samples is dominated by carbonates, and the variably higher Ca contents in Ryugu samples are due to the abundant carbonates. Precipitation of carbonates on Ryugu likely coincided with a major episode of aqueous activity dated to have occurred ~5 Myr after Solar System formation. Based on the pristine Ryugu samples, the average δ 44/40 Ca SRM915a of the Solar System is defined to be 0.57 ± 0.04 ‰ (2 s.d.).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

ARM West Antarctic Radiation Experiment (AWARE) Fourier Transform Infrared Filter Sampling Systems Field Campaign Report

West Antarctica is one of the most rapidly warming regions in the world (Bromwich et al. 2013; Steig et al. 2009) and the warming can directly cause sea level rise (King et al. 2012). In situ measurements are needed to examine and quantify the meteorological conditions in order to precisely understand the effect of warm air and clouds on the West Antarctic Ice Shelf (WAIS). The U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) West Antarctic Radiation Experiment (AWARE) is designed to collect measurements with advanced cloud and aerosol instrumentation at West Antarctica. The Fourier Transform Infrared (FTIR) filter sampling systems were deployed as part of the ARM West Antarctic Radiation Experiment (AWARE) campaign to measure organic aerosol characteristics at McMurdo Station. As a coastal station at the southern end of Ross Island, McMurdo Station has a meteorological relationship with the WAIS via circulation patterns in the Ross and Amundsen Seas. Thirteen months of continuous observations of aerosol particle composition extended from December 2016 to January 2017. Filter samples were collected at McMurdo on pre-scanned Teflon filters (Teflon, Pall Inc., 37mm diameter) behind PM1 sharp-cut cyclones (SCC2.229 PM1, BGI Inc). Samples were collected each week with approximately 50-90 m3 air filtered per sample. Samples were frozen and transported below 0°C to the Scripps laboratory for FTIR spectroscopy analysis. A Bruker Tensor 27 FTIR spectrometer with a deuterated triglycine sulfate (DTGS) detector (Bruker, Waltham, MA) was used to scan the filters both before and after sampling. An automated algorithm (Takahama et al. 2013) was applied to quantify the mass of the organic functional groups. Four groups (alkane, amine, alcohol, and carboxylic acid) had absorption peaks above the limits of quantification, and the sum of the mass of the four functional groups is the quantified organic mass (OM). Absorption peaks for other groups (organosulfate, organonitrate, aromatic, and alkene group) were identified and fit but they were below the limit of quantification for more than 90% of the samples and are excluded. Similar FTIR measurements has been conducted in dozens of field campaigns around the world, including arctic regions (Russell et al. 2011). Local particle emissions from airports, diesel generators, and local transportation affected all aerosol measurements at various times during this project. The ARM Aerosol Measurement Science Group is aware of the issue and is working to develop algorithms to flag the data. This influence is evident in the FTIR measurements as it is associated with specific chemical signatures. DOE and the National Science Foundation, which manages the U.S. Antarctic Program, supported this collaboration for AWARE.

ARM West Antarctic Radiation Experiment, Fourier T↗
DOE OSTI2019

Full-Column Greenhouse Gas Sampling Field Campaign Report

The AirCore is a balloon-borne sampler patented and developed at the National Oceanic and Atmospheric Administration (NOAA) Earth System Research Laboratory (ESRL) Global Monitoring Division (GMD) (Tans 2009) that has the capability to provide full-column measurements of greenhouse gases and other trace gas species (Karion et al. 2010). It consists of a long, coated stainless steel tube that is filled with a known trace gas mixture prior to balloon launch (Figure 1). The AirCore is opened at one end prior to balloon launch and, as the balloon ascends, it evacuates to ambient pressure. At 30 km, the balloon is cut away and the AirCore descends via parachute, now capturing an atmospheric air sample or “core” of air from 30 km to the surface due to the pressure gradient between the evacuated AirCore and the environment. Upon landing, the AirCore is closed, preserving the air sample collected in-flight. Because diffusion acts slowly on the AirCore sample in the four hours that it typically takes to launch, retrieve, and analyze the sample, it is possible to capture more than 100 discrete samples in the atmospheric profile collected by the AirCore. Currently, the AirCore is analyzed for carbon dioxide (CO2), methane (CH4), and carbon monoxide (CO) at NOAA/ESRL GMD, but the sample collected can be measured on a variety of other analyzers to obtain full-column profiles of other trace gas species. Unlike routine aircraft measurements, the AirCore provides a low-cost alternative to atmospheric profiling and captures >95% of the atmospheric column. It has a variety of applications, including to full-column greenhouse and trace gas sampling and monitoring, to satellite and remote-sensing instrumentation evaluation, and to tropospheric and stratospheric model evaluation.

Greenhouse gases, Southern Great Plains, balloon-b↗
DOE OSTI2023

Trepanning Graphite Samples at a Shutdown Magnox Reactor: A US-UK Joint Exercise for Nuclear Verification

In April 2022, a team sponsored by the US DOE Office of Nuclear Verification (ONV) shipped trepanning equipment to the nuclear power station at Trawsfynydd, Wales, UK to collect samples from the graphite moderator of Reactor 1. The sampling campaign to collect 48 graphite samples was completed in five weeks beginning July 11. Half the samples will be analyzed in the US to determine the total energy production of the facility. The other half will be analyzed by Magnox Ltd. to support decisions for options for the ultimate decommissioning path for the facility. This paper provides a description of the equipment and the operations required to trepan, collect, and package the samples while controlling the small amounts of radioactive graphite dust entrained on and within the tool. The most important sample parameter needed is the precise location of the sample, to within ±6 mm in a fuel channel, while the tool is deployed to between 12 and 20 meters below the operations floor; our means of achieving this precision is given.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2025

Development of a high-throughput method for processing sponge-stick samples to detect viable Bacillus anthracis spores

Since the national validation of the sponge-stick based method for detection of Bacillus anthracis spores in environmental samples, there have not been focused efforts to address the low throughput nature of the method, which processes only one sample at one time. Sample processing remains a serious bottleneck for rapidly analyzing large numbers of samples expected from a biological warfare attack. Therefore, we developed a high-throughput method to simultaneously process multiple sponge-stick samples to be better prepared for rapid response and recovery after wide area anthrax incidents. In this method, sponges are placed in 50 mL tubes containing 25 mL extraction buffer and shaken to release spores, after which the suspension is recovered for analysis. Here, we determined that an additional extraction step, conducted in the same tubes with 10 mL buffer, further increased spore recovery from sponge-stick by approximately 10 %. We determined that orbital shaking and multi-tube vortexing were both more effective than reciprocating shaking for recovering spores. We conducted simultaneous processing of up to 12 sponge-stick samples and demonstrated comparable spore recovery efficiencies to the traditional low-throughput stomacher-based method (approximately 60 % recovery at 10 2 -spore level and 75 % recovery at 10 4 -spore level for both methods in three replicate experiments, P > 0.05 for two-tailed t-tests for each experiment and spore level). We also demonstrated that our high-throughput method could be integrated with Rapid Viability-Polymerase Chain Reaction (RV-PCR) analysis and could detect levels as low as 40 spores per sponge even when challenged by a PCR particulate contaminant.

Anthrax↗
DOE OSTI2025

Biased degenerate ground-state sampling of small Ising models with converged quantum approximate optimization algorithm

The quantum alternating operator ansatz, a generalization of the quantum approximate optimization algorithm (QAOA), is a quantum algorithm used for approximately solving combinatorial optimization problems. QAOA typically uses the transverse field mixer as the driving Hamiltonian. One of the interesting properties of the transverse field driving Hamiltonian is that it results in nonuniform sampling of degenerate ground states of optimization problems. In this study, we numerically examine the fair sampling properties of the transverse field mixer QAOA, and Grover mixer QAOA (GM-QAOA), which provides theoretical guarantees of fair sampling of degenerate optimal solutions, up to a large enough p such that the mean expectation value converges to an optimal approximation ratio of 1. This comparison is performed with high-quality heuristically computed, but not necessarily optimal, QAOA angles, which give strictly monotonically improving solution quality as p increases. These angles are computed using the Julia based numerical simulation software JuliQAOA. Fair sampling of degenerate ground states is quantified using the Shannon entropy of the ground-state amplitudes distribution. The fair sampling properties are reported on several quantum signature Hamiltonians from previous quantum annealing fair sampling studies. Small random fully connected spin glasses are shown, which exhibit exponential suppression of some degenerate ground states with transverse field mixer QAOA. The transverse field mixer QAOA simulations show that some problem instances clearly saturate the Shannon entropy of 0 with a maximally biased distribution that occurs when the learning converges to an approximation ratio of 1 while other problem instances never deviate from a maximum Shannon entropy (uniform distribution) at any p step. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Manifold Sampling for Optimizing Nonsmooth Nonconvex Compositions

Here we propose a manifold sampling algorithm for minimizing a nonsmooth composition $f= h\circ F$, where we assume $h$ is nonsmooth and may be inexpensively computed in closed form and $F$ is smooth but its Jacobian may not be available. We additionally assume that the composition $h\circ F$ defines a continuous selection. Manifold sampling algorithms can be classified as model-based derivative-free methods, in that models of $F$ are combined with particularly sampled information about $h$ to yield local models for use within a trust-region framework. We demonstrate that cluster points of the sequence of iterates generated by the manifold sampling algorithm are Clarke stationary. We consider the tractability of three particular subproblems generated by the manifold sampling algorithm and the extent to which inexact solutions to these subproblems may be tolerated. Numerical results demonstrate that manifold sampling as a derivative-free algorithm is competitive with state-of-the-art algorithms for nonsmooth optimization that utilize first-order information about $f$.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Field Sampling Plan for Closure of the Central Facilities Area Sewage Treatment Plant Lagoon 3 and Land Application Area

This field sampling plan describes sampling of the soil/liner of Lagoon 3 at the Central Facilities Area Sewage Treatment Plant. The lagoon is to be closed, and samples obtained from the soil/liner will provide information to determine if Lagoon 3 and the land application area can be closed in a manner that renders it safe to human health and the environment. Samples collected under this field sampling plan will be compared to Idaho National Laboratory background soil concentrations. If the concentrations of constituents of concern exceed the background level, they will be compared to Comprehensive Environmental Response, Compensation, and Liability Act preliminary remediation goals and Resource Conservation and Recovery Act levels. If the concentrations of constituents of concern are lower than the background levels, Resource Conservation and Recovery Act levels, or the preliminary remediation goals, then Lagoon 3 and the land application area will be closed. If the Resource Conservation and Recovery Act levels and/or the Comprehensive Environmental Response, Compensation, and Liability Act preliminary remediation goals are exceeded, additional sampling and action may be required.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Enhanced Monte Carlo Simulations for Electron Energy Loss Mitigation in Real-Space Nanoimaging of Thick Biological Samples and Microchips

High-resolution imaging using Transmission Electron Microscopy (TEM) is essential for applications such as grain boundary analysis, microchip defect characterization, and biological imaging. However, TEM images are often compromised by electron energy spread and other factors. In TEM mode, where the objective and projector lenses are positioned downstream of the sample, electron–sample interactions cause energy loss, which adversely impacts image quality and resolution. This study introduces a simulation tool to estimate the electron energy loss spectrum (EELS) as a function of sample thickness, covering electron beam energies from 300 keV to 3 MeV. Leveraging recent advances in MeV-TEM/STEM technology, which includes a state-of-the-art electron source with 2-picometer emittance, an energy spread of 3 × 10 -5 , and optimized beam characteristics, we aim to minimize energy spread. By integrating EELS capabilities into the BNL Monte Carlo (MC) simulation code for thicker samples, we evaluate electron beam parameters to mitigate energy spread resulting from electron–sample interactions. Based on our simulations, we propose an experimental procedure for quantitively distinguishing between elastic and inelastic scattering. The findings will guide the selection of optimal beam settings, thereby enhancing resolution for nanoimaging of thick biological samples and microchips.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Multifidelity importance sampling

Estimating statistics of model outputs with the Monte Carlo method usually requires a large number of model evaluations. This leads to long runtimes if the model is expensive to evaluate. Importance sampling is one method that can lead to a reduction in the number of model evaluations. Importance sampling uses a biasing distribution to sample the model more efficiently, but generating such a biasing distribution can be difficult and usually also requires model evaluations. A different strategy to speed up Monte Carlo sampling is to replace the computationally expensive high-fidelity model with a computationally cheap surrogate model; however, because the surrogate model outputs are only approximations of the high-fidelity model outputs, the estimate obtained using a surrogate model is in general biased with respect to the estimate obtained using the high-fidelity model. We introduce a multifidelity importance sampling (MFIS) method, which combines evaluations of both the high-fidelity and a surrogate model. It uses a surrogate model to facilitate the construction of the biasing distribution, but relies on a small number of evaluations of the high-fidelity model to derive an unbiased estimate of the statistics of interest. We prove that the MFIS estimate is unbiased even in the absence of accuracy guarantees on the surrogate model itself. The MFIS method can be used with any type of surrogate model, such as projection-based reduced-order models and data-fit models. Moreover, the MFIS method is applicable to black-box models, i.e., where only inputs and the corresponding outputs of the high-fidelity and the surrogate model are available but not the details of the models themselves. We demonstrate on nonlinear and time-dependent problems that our MFIS method achieves speedups of up to several orders of magnitude compared to Monte Carlo with importance sampling that uses the high-fidelity model only.

42 ENGINEERING↗
DOE OSTI2015

Electrodeposition as an alternate method for preparation of environmental samples for iodide by AMS

This paper presents an evaluation of an alternate method for preparing environmental samples for 129 I analysis by accelerator mass spectrometry (AMS) at Idaho National Laboratory. The optimal sample preparation method is characterized by ease of preparation, capability of processing very small quantities of iodide, and ease of loading into a cathode. Electrodeposition of iodide on a silver wire was evaluated using these criteria. This study indicates that the electrochemically-formed silver iodide deposits produce ion currents similar to those from precipitated silver iodide for the same sample mass. Furthermore, precipitated silver iodide samples are usually mixed with niobium or silver powder prior to loading in a cathode. Using electrodeposition, the silver is already mixed with the sample and can simply be picked up with tweezers, placed in the sample die, and pressed into a cathode. The major advantage of this method is that the silver wire/electrodeposited silver iodide is much easier to load into a cathode.

129I↗
DOE OSTI2023

Intensity of sample processing methods impacts wastewater SARS-CoV-2 whole genome amplicon sequencing outcomes

Wastewater SARS-CoV-2 surveillance has been deployed since the beginning of the COVID-19 pandemic to monitor the dynamics in virus burden in local communities. Genomic surveillance of SARS-CoV-2 in wastewater, particularly efforts aimed at whole genome sequencing for variant tracking and identification, are still challenging due to low target concentration, complex microbial and chemical background, and lack of robust nucleic acid recovery experimental procedures. The intrinsic sample limitations are inherent to wastewater and are thus unavoidable. Here, we use a statistical approach that couples correlation analyses to a random forest-based machine learning algorithm to evaluate potentially important factors associated with wastewater SARS-CoV-2 whole genome amplicon sequencing outcomes, with a specific focus on the breadth of genome coverage. We collected 182 composite and grab wastewater samples from the Chicago area between November 2020 to October 2021. Samples were processed using a mixture of processing methods reflecting different homogenization intensities (HA + Zymo beads, HA + glass beads, and Nanotrap), and were sequenced using one of the two library preparation kits (the Illumina COVIDseq kit and the QIAseq DIRECT kit). Technical factors evaluated using statistical and machine learning approaches include sample types, certain sample intrinsic features, and processing and sequencing methods. The results suggested that sample processing methods could be a predominant factor affecting sequencing outcomes, and library preparation kits was considered a minor factor. Finally, a synthetic SARS-CoV-2 RNA spike-in experiment was performed to validate the impact from processing methods and suggested that the intensity of the processing methods could lead to different RNA fragmentation

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Site-specific plan-view (S)TEM sample preparation from thin films using a dual-beam FIB-SEM

To fully evaluate the atomic structure, and associated properties of materials using transmission electron microscopy, examination of samples from three non-collinear orientations is needed. This is particularly challenging for thin films and nanoscale devices built on substrates due to limitations with plan-view sample preparation. In this work, a new method for preparation of high-quality, site-specific, plan-view TEM samples from thin-films grown on substrates, is presented and discussed. Here, it is based on using a dual-beam focused ion beam scanning electron microscope (FIB-SEM) system. To demonstrate the method, the samples were prepared from thin films of perovskite oxide BaSnO 3 grown on a SrTiO 3 substrate and metal oxide IrO 2 on a TiO 2 substrate, ranging from 20–80 nm in thicknesses using molecular beam epitaxy. While the method is optimized for the thin films, it can be extended to other site-specific plan-view samples and devices build on wafers. Aberration-corrected STEM was used to evaluate the quality of the samples and their applicability for atomic-resolution imaging and analysis.

BaSnO3↗
DOE OSTI2016

Cross-sectional TEM specimen preparation for W/B{sub 4}C multilayer sample using FIB

A recent emergence of a cross-beam scanning electron microscopy (SEM)/focused-ion-beam (FIB) system have given choice to fabricate cross-sectional transmission electron microscopy (TEM) specimen of thin film multilayer sample. A 300 layer pair thin film multilayer sample of W/B{sub 4}C was used to demonstrate the specimen lift-out technique in very short time as compared to conventional cross-sectional sample preparation technique. To get large area electron transparent sample, sample prepared by FIB is followed by Ar{sup +} ion polishing at 2 kV with grazing incident. The prepared cross-sectional sample was characterized by transmission electron microscope.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Sample seal-and-drop device and methodology for high temperature oxide melt solution calorimetric measurements of PuO 2

Thermodynamic properties of refractory materials, such as standard enthalpy of formation, heat content, and enthalpy of reaction, can be measured by high temperature calorimetry. In such experiments, a small sample pellet is dropped from room temperature into a calorimeter operating at high temperature (often 700 °C) with or without a molten salt solvent present in an inert crucible in the calorimeter chamber. However, for hazardous (radioactive, toxic, etc.) and/or air-sensitive (hygroscopic, sensitive to oxygen, pyrophoric, etc.) samples, it is necessary to utilize a sealed device to encapsulate and isolate the samples, crucibles, and solvent under a controlled atmosphere in order to prevent the materials from reactions and/or protect the personnel from hazardous exposure during the calorimetric experiments. We have developed a sample seal-and-drop device (calorimetric dropper) that can be readily installed onto the dropping tube of a calorimeter such as the Setaram AlexSYS Calvet-type high temperature calorimeter to fulfill two functions: (i) load hazardous or air-sensitive samples in an air-tight, sealed container and (ii) drop the samples into the calorimeter chamber using an “off-then-on” mechanism. As a case study, we used the calorimetric dropper for measurements of the enthalpy of drop solution of PuO 2 in molten sodium molybdate (3Na 2 O · 4MoO 3 ) solvent at 700 °C. The obtained enthalpy of –52.21 ± 3.68 kJ/mol is consistent with the energetic systematics of other actinide oxides (UO 2 , ThO 2 , and NpO 2 ). In conclusion, this capability has thus laid the foundation for thermodynamic studies of other Pu-bearing phases in the future.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Dynamic X-ray diffraction sampling for protein crystal positioning

A sparse supervised learning approach for dynamic sampling (SLADS) is described for dose reduction in diffraction-based protein crystal positioning. Crystal centering is typically a prerequisite for macromolecular diffraction at synchrotron facilities, with X-ray diffraction mapping growing in popularity as a mechanism for localization. In X-ray raster scanning, diffraction is used to identify the crystal positions based on the detection of Bragg-like peaks in the scattering patterns; however, this additional X-ray exposure may result in detectable damage to the crystal prior to data collection. Dynamic sampling, in which preceding measurements inform the next most information-rich location to probe for image reconstruction, significantly reduced the X-ray dose experienced by protein crystals during positioning by diffraction raster scanning. The SLADS algorithm implemented herein is designed for single-pixel measurements and can select a new location to measure. In each step of SLADS, the algorithm selects the pixel, which, when measured, maximizes the expected reduction in distortion given previous measurements. Ground-truth diffraction data were obtained for a 5 µm-diameter beam and SLADS reconstructed the image sampling 31% of the total volume and only 9% of the interior of the crystal greatly reducing the X-ray dosage on the crystal. Furthermore, by using in situ two-photon-excited fluorescence microscopy measurements as a surrogate for diffraction imaging with a 1 µm-diameter beam, the SLADS algorithm enabled image reconstruction from a 7% sampling of the total volume and 12% sampling of the interior of the crystal. When implemented into the beamline at Argonne National Laboratory, without ground-truth images, an acceptable reconstruction was obtained with 3% of the image sampled and approximately 5% of the crystal. The incorporation of SLADS into X-ray diffraction acquisitions has the potential to significantly minimize the impact of X-ray exposure on the crystal by limiting the dose and area exposed for image reconstruction and crystal positioning using data collection hardware present in most macromolecular crystallography end-stations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗