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At least 1,639 records · Page 91

An algorithm to correct saturated mass spectrometry ion abundances for enhanced quantitation and mass accuracy in omic studies

The mass accuracy and peak intensity of ions detected by mass spectrometry (MS) measurements are essential to facilitate compound identification and quantitation. However, high concentration species can easily cause problems if their ion intensities reach beyond the limits of the detection system, leading to distorted and non-ideal detector response (e.g. saturation), and largely precluding the calculation of accurate m/z and intensity values. Here we present an open source computational method to correct peaks above a defined intensity (saturated) threshold determined by the MS instrumentation such as the analog-to-digital converters or time-to-digital converters used in conjunction with time-of-flight MS. In this method, the isotopic envelope for each observed ion above the saturation threshold is compared to its expected theoretical isotopic distribution. The most intense isotopic peak for which saturation does not occur is then utilized to re-calculate the precursor m/z and correct the intensity, resulting in both higher mass accuracy and greater dynamic range. The benefits of this approach were evaluated with proteomic and lipidomic datasets of varying complexities. After correcting the high concentration species, reduced mass errors and enhanced dynamic range were observed for both simple and complex omic samples. Specifically, the mass error dropped by more than 50% in most cases with highly saturated species and dynamic range increased by 1-2 orders of magnitude for peptides in a blood serum sample.

Environmental Molecular Sciences Laboratory↗

Microstructural Properties of Heat-Treated LENS In Situ Additively Manufactured Titanium Aluminide

This study reports on the microstructure, phase identification and hardness property of the LENS-manufactured binary Ti-Al alloy which was achieved via laser in situ alloying. The in situ alloying method, using laser beam as an energy source, indicated that it is possible to achieve a binary gamma phase microstructure from elemental powders of Ti and Al. The as-produced sample, however, was characterized of having different microstructure at the top, middle and bottom regions. The middle and top layers had similar hardness which was lower than that of the bottom region. The as heat-treated sample was characterized of lamellar grain microstructure at the top and just grains at the bottom and the middle. The observed grains were different in size, phase and hardness. This study indicated that in addition to the pores and the precipitation of α{sub 2} phase or aluminum segregation on the grain boundary veins intermetallics lead to severe cracking. Overall, the hardness values of the as-produced and heat-treated samples were similar, and due to extensive cracking, it was inferred that both samples will lack ductility.

36 MATERIALS SCIENCE↗

Predicting temperature-dependent ultimate strengths of body-centered-cubic (BCC) high-entropy alloys

This paper presents a bilinear log model, for predicting temperature-dependent ultimate strength of high-entropy alloys (HEAs) based on 21 HEA compositions. We consider the break temperature, T break , introduced in the model, an important parameter for design of materials with attractive high-temperature properties, one warranting inclusion in alloy specifications. For reliable operation, the operating temperature of alloys may need to stay below T break . We introduce a technique of global optimization, one enabling concurrent optimization of model parameters over low-temperature and high-temperature regimes. Furthermore, we suggest a general framework for joint optimization of alloy properties, capable of accounting for physics-based dependencies, and show how a special case can be formulated to address the identification of HEAs offering attractive ultimate strength. We advocate for the selection of an optimization technique suitable for the problem at hand and the data available, and for properly accounting for the underlying sources of variations.

36 MATERIALS SCIENCE↗

Quantifying fine particle emission events from time-resolved measurements: Method description and application to 18 California low-income apartments

PM 2.5 exposure is associated with significant health risk. Exposures in homes derive from both outdoor and indoor sources, with emissions occurring primarily in discrete events. Data on emission event magnitudes and schedules are needed to support simulation-based studies of exposures and mitigations. For this study, we applied an identification and characterization algorithm to quantify time-resolved PM 2.5 emission events from data collected during 224 days of monitoring in 18 California apartments with low-income residents. We identified and characterized 836 distinct events with median and mean values of 12 and 30 mg emitted mass, 16 and 23 minutes emission duration, 37 and 103 mg/h emission rates, and pseudo-first–order decay rates of 1.3 and 2.0/h. Mean event-averaged concentrations calculated using the determined event characteristics agreed to within 6% of measured values for 14 of the apartments. There were variations in event schedules and emitted mass across homes, with few events overnight and most emissions occurring during late afternoons and evenings. Event characteristics were similar during weekdays and weekends. Emitted mass was positively correlated with number of residents (Spearman coefficient, ρ=.10), bedrooms (ρ=.08), house volume (ρ=.29), and indoor-outdoor CO 2 difference (ρ=.27). The event schedules can be used in probabilistic modeling of PM 2.5 in low-income apartments.

54 ENVIRONMENTAL SCIENCES↗

Identification of Chemical Attribution Signatures of Fentanyl Syntheses Using Multivariate Statistical Analysis of Orthogonal Analytical Data

Attribution of the origin of an illicit drug relies on identification of compounds indicative of its clandestine production and is a key component of many modern forensic investigations. The results of these studies can yield detailed information on method of manufacture, starting material source, and final product - all critical forensic evidence. In the present work, chemical attribution signatures (CAS) associated with the synthesis of the analgesic fentanyl, N-(1-phenylethylpiperidin-4-yl)-N-phenylpropanamide, were investigated. Six synthesis methods, all previously published fentanyl synthetic routes or hybrid versions thereof, were studied in an effort to identify and classify route-specific signatures. 160 distinct compounds and inorganic species were identified using gas and liquid chromatographies combined with mass spectrometric methods (GC-MS and LCMS/ MS-TOF) in conjunction with inductively coupled plasma mass spectrometry (ICPMS). The complexity of the resultant data matrix urged the use of multivariate statistical analysis. Using partial least squares discriminant analysis (PLS-DA), 87 route-specific CAS were classified and a statistical model capable of predicting the method of fentanyl synthesis was validated and tested against CAS profiles from crude fentanyl products deposited and later extracted from two operationally relevant surfaces: stainless steel and vinyl tile. This work provides the most detailed fentanyl CAS investigation to date by using orthogonal mass spectral data to identify CAS of forensic significance for illicit drug detection, profiling, and attribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Systems Biology of Autotrophic-Heterotrophic Symbionts for Bioenergy (Final Report)

Microbial consortia composed of autotrophic and heterotrophic species abound in nature and represent an extremely stable and self-supporting symbiosis. To establish a platform for sustainable bioenergy production, an artificial symbiosis was studied through combining the metabolic capability of photoautotrophs to capture carbon dioxide and then channeling the resulting organic carbon directly to a partner heterotroph for producing biofuels precursors. We first utilized a model cyanobacterium, Synechococcus elongatus PCC 7942, that had been modified to secrete some of the carbon it fixes as sucrose, a carbohydrate that can be utilized by many other microbes. Then, we tested the capability of sucrose-secreting cyanobacteria to act as a flexible platform for the construction of synthetic, light-driven consortia by pairing them with heterotrophs for bioproducts. The comparison of these different co-culture dyads reveals general design principles for the construction of robust autotroph/heterotroph consortia. We observed heterotrophic growth dependent upon cyanobacterial photosynthate in each co-culture pair. Furthermore, these synthetic consortia could be stabilized over the long-term (weeks to months) and both species could persist when challenged with specific perturbations. Stability and productivity of autotroph/heterotroph co-cultures was dependent on heterotroph sucrose utilization, as well as other species-independent interactions that we observed across all dyads. One destabilizing interaction we observed was that non-sucrose byproducts of oxygenic photosynthesis negatively impacted heterotroph growth. Conversely, inoculation of each heterotrophic species enhanced cyanobacterial growth in comparison to axenic cultures. Finally, these consortia can be flexibly programmed for photoproduction of target compounds and proteins; by changing the heterotroph in co-culture to specialized strains of Bacillus subtilis, Escherichia coli or Rhodotorula glutinis we demonstrate production of alpha-amylase, polyhydroxybutyrate and fatty acids respectively. Moreover, co-cultures of S. elongatus and R. glutinis were sustained over 1 month in both batch and in semi-continuous culture, with the final biomass and overall lipid yields in the batch co-culture 40 to 60% higher compared to batch mono-cultures of S. elongatus . Finally, we demonstrated the exchanged metabolites, including NH 4 , amino acids and sugars, between symbiotic partners through simulation with reconstructing community models and identification with metabolomics. The pairing of a cyanobacterium and eukaryotic heterotroph in the artificial lichen of this project demonstrates the importance of mutual interactions between phototrophs and heterotrophs, e.g., phototrophs provide a carbon source to heterotrophs, and heterotrophs assist phototrophic growth and survival by removing/eliminating oxidative stress. Our results establish a potential stable production platform that combines the metabolic capability of photoautotrophs to capture inorganic carbon with the channeling of the resulting organic carbon directly to a robust heterotroph partner for producing biofuel and other chemical precursors.

09 BIOMASS FUELS↗

Evaluating Optical Classification for Fermi Blazar Candidates with a Statistical Method Using Broadband Spectral Indices

We aim to test whether a blazar candidate of uncertain type (BCU) in the third Fermi catalog of active galactic nuclei (3LAC) can be potentially classified as a BL Lac object or a flat-spectrum radio quasar (FSRQ) by performing a statistical analysis of its broadband spectral properties. We find that 34% of the radio-selected BCUs (583 BCUs) are BL Lac-like and 20% are FSRQ-like, at a 90% level of confidence. Similarly, 77.3% of the X-ray-selected BCUs (176 BCUs) are evaluated as BL Lac-like and 6.8% may be FSRQ-like sources. And 88.7% of the BL Lac-like BCUs that have synchrotron peak frequencies available are high synchrotron peaked BL Lacs in the X-ray-selected BCUs. The percentages are accordingly 62% and 7.3% in the sample of 124 optically selected BCUs. The high ratio of the number of BL Lac-like sources to the number of FSRQ-like BCUs in the X-ray-selected and optically selected BCU samples is due to selection effects. Examining the consistency between our evaluation and spectroscopic identification case by case with a sample of 78 radio-selected BCUs, it is found that the statistical analysis and its resulting classifications agree with the results of the optical follow-up spectroscopic observations. Our observation campaign for high-|ρ{sub s}| BCUs selected with our method, i.e., |ρ{sub s}|>0.8, is ongoing.

79 ASTRONOMY AND ASTROPHYSICS↗

Terrestrial Environment (Climatic) Criteria Handbook for Use in Aerospace Vehicle Development

Aerospace Meteorology provides the identification of that aspect of meteorology that is concerned with the definition and modeling of atmospheric parameters for use in aerospace vehicle development, mission planning and operational capability assessments. One of the principal sources of this information is the NASA-HDBK-1001 "Terrestrial Environment (Climatic) Criteria Handbook for Use in Aerospace Vehicle Development'. This handbook was approved by the NASA Chief Engineer in 2000 as a NASA Preferred Technical Standard . Its technical contents were based on natural environment statistics/models and criteria developed mostly in the early 1990's. A task was approved to completely update the handbook to reflect the current state-of-the-art in the various terrestrial environment climatic areas.

Johnson, Dale L.↗

Intelligent Systems Approach for Automated Identification of Individual Control Behavior of a Human Operator

Results have been obtained using conventional techniques to model the generic human operator?s control behavior, however little research has been done to identify an individual based on control behavior. The hypothesis investigated is that different operators exhibit different control behavior when performing a given control task. Two enhancements to existing human operator models, which allow personalization of the modeled control behavior, are presented. One enhancement accounts for the testing control signals, which are introduced by an operator for more accurate control of the system and/or to adjust the control strategy. This uses the Artificial Neural Network which can be fine-tuned to model the testing control. Another enhancement takes the form of an equiripple filter which conditions the control system power spectrum. A novel automated parameter identification technique was developed to facilitate the identification process of the parameters of the selected models. This utilizes a Genetic Algorithm based optimization engine called the Bit-Climbing Algorithm. Enhancements were validated using experimental data obtained from three different sources: the Manual Control Laboratory software experiments, Unmanned Aerial Vehicle simulation, and NASA Langley Research Center Visual Motion Simulator studies. This manuscript also addresses applying human operator models to evaluate the effectiveness of motion feedback when simulating actual pilot control behavior in a flight simulator.

Zaychik, Kirill B.↗

Coherent order parameter dynamics in SmTe 3

We present a combined ultrafast optical pump-probe and ultrafast x-ray diffraction measurement of the CDW dynamics in SmTe$_3$ at 300 K. The ultrafast x-ray diffraction measurements, taken at the Linac Coherent Light Source reveal a $\sim 1.55$ THz mode that becomes overdamped with increasing fluence. We identify this oscillation with the lattice component of the amplitude mode. Furthermore, these data allow for a more clear identification of the frequencies present in the optical pump-probe data. In both, reflectivity and diffraction, we observe a crossover of the response from linear (for small displacements) to quadratic in the amplitude of the order parameter displacement. Finally, a time-dependent Ginzburg-Landau model captures the essential features of the experimental observations.

Trigo, Mariano↗

Pulsed, Photonuclear-induced, Neutron Measurements of Nuclear Materials with Composite Shielding

Active measurements were performed using a 10-MeV electron accelerator with inspection objects containing various nuclear and nonnuclear materials available at the Idaho National Laboratory’s Zero Power Physics Reactor (ZPPR) facility. The inspection objects were assembled from ZPPR reactor plate materials to evaluate the measurement technologies for the characterization of plutonium, depleted uranium or highly enriched uranium shielded by both nuclear and non-nuclear materials. A series of pulsed photonuclear, time-correlated measurements were performed with unshielded calibration materials and then compared with the more complex composite shield configurations. The measurements used multiple 3He detectors that are designed to detect fission neutrons between pulses of an electron linear accelerator. The accelerator produced 10-MeV bremsstrahlung X-rays at a repetition rate of 125 Hz (8 ms between pulses) with a 4-us pulse width. All inspected objects were positioned on beam centerline and 100 cm from the X-ray source. The time-correlated data was collected in parallel using both a Los Alamos National Laboratory-designed list-mode acquisition system and a commercial multichannel scaler analyzer. A combination of different measurement configurations and data analysis methods enabled the identification of each object. This paper describes the experimental configuration, the ZPPR inspection objects used, and the various measurement and analysis results for each inspected object.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Enhanced Spatial Mapping of Histone Proteoforms in Human Kidney Through MALDI-MSI by High-Field UHMR-Orbitrap Detection

Core histones including H2A, H2B, H3, and H4 are key modulators of cellular repair, transcription, and replication within eukaryotic cells, playing vital roles within the pathogenesis of disease and cellular responses to environmental stimuli. Traditional mass spectrometry (MS) based bottom-up and top-down proteomics allows for the comprehensive identification of proteins and of post-translational modification (PTM) harboring proteoforms. However, these methodologies have difficulties preserving near cellular spatial distributions because they typically require laser capture microdissection (LCM) and advanced sample preparation techniques. Herein, we coupled matrix-assisted laser desorption/ionization (MALDI) source with a Thermo Scientific Q-Exactive HF Orbitrap MS upgraded with ultra-high mass range (UHMR) boards for the first demonstration of complementary high-resolution accurate mass measurements of proteoforms directly from tissue using this benchtop mass spectrometer. The platform achieved isotopic resolution throughout the detected mass range, providing confident assignments of proteoforms with low ppm mass error and a vastly improved duty cycle over other Fourier transform mass analyzers. Proteoform mapping of core histones was demonstrated on sections of human kidney at near-cellular spatial resolution, with several key distributions of histone and other proteoforms noted within both healthy biopsy and a section from a renal cell carcinoma (RCC) containing nephrectomy. Further, the use of MALDI-MS imaging (MSI) for proteoform mapping demonstrates several steps towards high-throughput accurate identification of proteoforms and provides a new tool for mapping biomolecule distributions throughout tissue sections in extended mass ranges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Functional overexpression and characterization of lipogenesis-related genes in the oleaginous yeast Yarrowia lipolytica

Single cell oil (SCO) is an attractive energy source due to scalability, utilization of low-cost renewable feedstocks, and type of product(s) made. Engineering strains capable of producing high lipid titers and yields is crucial to the economic viability of these processes. However, lipid synthesis in cells is a complex phenomenon subject to multiple layers of regulation, making gene target identification a challenging task. In this study, we aimed to identify genes in the oleaginous yeast Yarrowia lipolytica whose overexpression enhances lipid production by this organism. Here, to this end, we examined the effect of the overexpression of a set of 44 native genes on lipid production in Y. lipolytica, including those involved in glycerolipid synthesis, fatty acid synthesis, central carbon metabolism, NADPH generation, regulation, and metabolite transport and characterized each resulting strain’s ability to produce lipids growing on both glucose and acetate as a sole carbon source. Our results suggest that a diverse subset of genes was effective at individually influencing lipid production in Y. lipolytica, sometimes in a substrate-dependent manner. The most productive strain on glucose overexpressed the diacylglycerol acyltransferase DGA2 gene, increasing lipid titer, cellular content, and yield by 236, 165, and 246 %, respectively, over our control strain. On acetate, our most productive strain overexpressed the acylglycerol-phosphate acyltransferase SLC1 gene, with a lipid titer, cellular content, and yield increase of 99, 91, and 151 %, respectively, over the control strain. Aside from genes encoding enzymes that directly catalyze the reactions of lipid synthesis, other ways by which lipogenesis was increased in these cells include overexpressing the glycerol-3-phosphate dehydrogenase (GPD1) gene to increase production of glycerol head groups and overexpressing the 6-phosphogluconolactonase (SOL3) gene from the oxidative pentose phosphate pathway to increase NADPH availability for fatty acid synthesis. Taken together, our study demonstrates that the overall kinetics of microbial lipid synthesis is sensitive to a wide variety of factors. Fully optimizing a strain for single cell oil processes could involve manipulating and balancing many of these factors, and, due to mechanistic differences by which each gene product investigated here impacts lipid synthesis, there is a high likelihood that many of these genes will work synergistically to further increase lipid production when simultaneously overexpressed.

59 BASIC BIOLOGICAL SCIENCES↗

Performance of a Low Activity Beta-Sensitive SR{sup 90} Water Monitor for Fukushima

There are large volumes of contaminated water from the stabilization efforts at the damaged Fukushima Nuclear Power Plants. This water is being processed to remove radioactivity for eventual release to the environment. An on-line continuously operating system to confirm that the clean-up system is working properly, and to provide prompt feedback of the results is required by the system operator. While gamma emitting nuclides allow for the straight forward approach of gamma spectroscopy to identify and quantify radioactivity in water, pure beta emitting nuclides such as Sr{sup 90} pose a challenging problem. The relatively short range of beta radiation in water requires optimization of the measurement geometry in terms of the source-detector distance and source-detector interface while retaining a background sensitivity low enough to meet the Minimum Detectable Concentration (MDC) of 10 Bq/kg in 180 minutes. This issue is complicated by the continuum nature of the beta spectrum which does not allow for simple nuclide identification. The use of the Monte-Carlo code MCNP to estimate system performance before prototyping vastly increases the success of the end product. Various parameters such as detector size and thickness, water chamber size, water chamber construction materials were evaluated to help choose the optimum geometry. The final design was a system consisting of two large-area (16 x 35 cm) and thin (0.15 mm) plastic scintillators placed very close to a sealed a water chamber. The size of the chamber was optimized to obtain the maximum efficiency for the nuclide being measured (Sr/Y{sup 90}) but to minimize the efficiency for possible interferences (Ru/Rh{sup 106}, Cs{sup 137}). A thin carbon fiber window was selected with adequate material and thickness to contain the water under pressure, but also thin enough (0.5 mm) to allow enough beta radiation to pass through to the active detector volume. The entire measurement geometry is then housed in a thick lead shield to reduce contributions from external sources to an acceptable level. Data acquisition is accomplished through customized application-specific software that allows for long counting times to attain a low MDC, but also simultaneously provides alarms on short averaging times to achieve a fast response to sudden changes in activity concentration. Multiple monitors are then linked to supervisory software where real time data and alarms are available for analysis in remote locations. The system also allows for remote operation of the unit; check sources, background checks, systems settings and more may be accessed remotely. Testing of the production devices has shown that we can achieve the 10 Bk/kg MDC requirement for Sr{sup 90} in equilibrium with Y{sup 90} with a count time of approximately 20 minutes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Multiwavelength Examination of the COS B Field 2CG 075+00 Yields a Blazar Identification for 3EG J2016+3657

We present a high-energy study of the intriguing COS B gamma-ray field, 2CG 075+00, in order to search for possible counterparts. New EGRET data show that the COS B emission probably corresponds to two localized gamma-ray sources, 3EG J2016+3657 and 3EG J2021+3716. Spectral fits to these EGRET sources, assuming a power-law model, yield photon indices of approx. 2 for each object. We examine archival ROSAT and ASCA X-ray data that overlap both EGRET error boxes and find several point sources in the region to a flux limit of approximately 6.5 x 10(exp -13) ergs/sq cm s. We conclude that the most probable candidate for 3EG J2016+3657 is the compact, variable, flat-spectrum radio and millimeter source B2013+370 (G74.87+1.22), which has blazar like properties. The other source, 3EG J2021+3716, remains unidentified.

Mukherjee, R.↗

Towards Real-Time Detection and Tracking of Spatio-Temporal Features: Blob-Filaments in Fusion Plasma [Spatio-Temporal Features in Large Irregular Data: Blob-Filaments in Fusion Plasma]

This work was originally motivated the need to identify and track blob filaments, a feature often associated with instability in magnetically confined fusion plasma. Understanding and mitigating such instability would improve fusion reactors and make fusion a truly inexhaustible source of clean energy. Similar spatio-temporal features are important in many other applications, for example, ignition kernels in combustion and tumor cells in a medical image. This work presents an approach for extracting these features by dividing the overall task into three steps: local identification of feature cells, grouping feature cells into extended feature, and tracking movement of feature through overlapping in space. Through our extensive work in parallelization, we demonstrate that this approach can effectively make use of a large number of compute nodes to detect and track blobs in fusion plasma. On a set of 4.3TB data, we observed linear speedup on 1024 processes and completed blob detection in less than three milliseconds using Edison, a Cray XC30 system at NERSC.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

The X-ray luminosity function of Abell clusters

X-ray sources identified with Abell clusters of galaxies in distance classes less than or equal to 3 give a quantitative estimate of the volume luminosity function for those clusters emitting between 10 to the 44th and 10 to the 45th power ergs/s in X-rays. At higher luminosities, tentative identifications with more distant clusters can be interpreted at least as an upper limit. This limit allows a smooth extension of the luminosity function, but with a fairly steep decrease in the range from 10 to the 45th to 10 to the 46th power ergs/s. No direct information is available for luminosities less than 10 to the 44th power ergs/s because current X-ray surveys are limited to nearby distances with very few Abell clusters; however, constraints at the low-luminosity end can be set by considering the total volume density of Abell clusters and the upper limit to the numbers of unidentified X-ray sources. The luminosity function must flatten or turn over below 10 to the 44th power ergs/s; therefore, counts of distant X-ray clusters to such a faint intrinsic luminosity can yield cosmological information.

Schwartz, D. A.↗

DEEP GALEX UV SURVEY OF THE KEPLER FIELD. I. POINT SOURCE CATALOG

We report observations of a deep near-ultraviolet (NUV) survey of the Kepler field made in 2012 with the Galaxy Evolution Explorer (GALEX) Complete All-Sky UV Survey Extension (CAUSE). The GALEX-CAUSE Kepler survey (GCK) covers 104 square degrees of the Kepler field and reaches a limiting magnitude of NUV ≃ 22.6 at 3σ. Analysis of the GCK survey has yielded a catalog of 669,928 NUV sources, of which 475,164 are cross-matched with stars in the Kepler Input Catalog. Approximately 327 of 451 confirmed exoplanet host stars and 2614 of 4696 candidate exoplanet host stars identified by Kepler have NUV photometry in the GCK survey. The GCK catalog should enable the identification and characterization of UV-excess stars in the Kepler field (young solar-type and low-mass stars, chromospherically active binaries, white dwarfs, horizontal branch stars, etc.), and elucidation of various astrophysics problems related to the stars and planetary systems in the Kepler field.

79 ASTRONOMY AND ASTROPHYSICS↗