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At least 523 records · Page 29

Optical Control of Dopamine D2-like Receptors with Cell-Specific Fast-Relaxing Photoswitches

Dopamine D2-like receptors (D2R, D3R, and D4R) control diverse physiological and behavioral functions and are important targets for the treatment of a variety of neuropsychiatric disorders. Their complex distribution and activation kinetics in the brain make it difficult to target specific receptor populations with sufficient precision. We describe a new toolkit of light-activatable, fast-relaxing, covalently taggable chemical photoswitches that fully activate, partially activate, or block D2-like receptors. This technology combines the spatiotemporal precision of a photoswitchable ligand (P) with cell type and spatial specificity of a genetically encoded membrane anchoring protein (M) to which the P tethers. These tools set the stage for targeting endogenous D2-like receptor signaling with molecular, cellular, and spatiotemporal precision using only one wavelength of light.

59 BASIC BIOLOGICAL SCIENCES↗

Language models for the prediction of SARS-CoV-2 inhibitors

The COVID-19 pandemic highlights the need for computational tools to automate and accelerate drug design for novel protein targets. We leverage deep learning language models to generate and score drug candidates based on predicted protein binding affinity. We pre-trained a deep learning language model (BERT) on ∼9.6 billion molecules and achieved peak performance of 603 petaflops in mixed precision. Our work reduces pre-training time from days to hours, compared to previous efforts with this architecture, while also increasing the dataset size by nearly an order of magnitude. For scoring, we fine-tuned the language model using an assembled set of thousands of protein targets with binding affinity data and searched for inhibitors of specific protein targets, SARS-CoV-2 Mpro and PLpro. We utilized a genetic algorithm approach for finding optimal candidates using the generation and scoring capabilities of the language model. Our generalizable models accelerate the identification of inhibitors for emerging therapeutic targets.

Blanchard, Andrew E.↗

Extra Large G-Protein Interactome Reveals Multiple Stress Response Function and Partner-Dependent XLG Subcellular Localization

The three-member family of Arabidopsis extra-large G proteins (XLG1-3) defines the prototype of an atypical Ga subunit in the heterotrimeric G protein complex. Some recent evidence indicate that XLG subunits operate along with its Gbg dimer in root morphology, stress responsiveness, and cytokinin induced development, however downstream targets of activated XLG proteins in the stress pathways are rarely known. In order to assemble a set of candidate XLG-targeted proteins, a yeast two-hybrid complementation-based screen was performed using XLG protein baits to query interactions between XLG and partner protein found in glucose-treated seedlings, roots, and Arabidopsis cells in culture. Seventy two interactors were identified and >60% of a test set displayed in vivo interaction with XLG proteins. Gene co-expression analysis shows that >70% of the interactors are positively correlated with the corresponding XLG partners. Gene Ontology enrichment for all the candidates indicates stress responses and posits a molecular mechanism involving a specific set of transcription factor partners to XLG. Genes encoding two of these transcription factors, SZF1 and 2, require XLG proteins for full NaCl-induced expression. Furthermore, the subcellular localization of the XLG proteins in the nucleus, endosome, and plasma membrane is dependent on the specific interacting partner.

59 BASIC BIOLOGICAL SCIENCES↗

Corrugated Membrane Fuel Cell Structures

One of the most challenging aspects of traditional PEM fuel cell stacks is the difficulty achieving the platinum catalyst utilization target of 0.2 gPt/kWe set forth by the DOE. Good catalyst utilization can be achieved with state-of-the-art catalyst coated membranes (CCM) when low catalyst loadings (<0.3 mg/cm 2 ) are used at a low current. However, when low platinum loadings are used, the peak power density is lower than conventional loadings, requiring a larger total active area and a larger bipolar plate. This results in a lower overall stack power density not meeting the DOE target. By corrugating the fuel cell membrane electrode structure, Ion Power’s goal is to realize both the Pt utilization targets as well as the power density targets of the DOE. This will be achieved by demonstrating a fuel cell single cell (50 cm 2 ) with a twofold increase in the membrane active area over the geometric area of the cell by corrugating the MEA structure. The corrugating structure must be able to demonstrate the target properties of < 10 mOhm-cm 2 electrical resistance at > 20 psi compressive strength over the active area, in combination with offering at least 80% of power density that can be achieved by using the same MEA in a flat plate structure. Corrugated membrane fuel cell structures also have the potential to meet DOE power density targets by essentially packaging more membrane area into the same fuel cell volume as compared to conventional stack constructions.

08 HYDROGEN↗

Generalized Linear Targeting For Cislunar Flight

An important element of Artemis and NASA’s campaign to explore the Moon is the autonomous onboard two-level targeter (TLT) used during all cislunar flight phases. The function of the TLT is to autonomously recompute the burn targets for the upcoming burn (or multiple burns) in response to navigation and vehicle dispersion providing a solution that meets all of the trajectory constraints. Although the TLT has been utilized previously as a ground-based planning tool, and flown onboard during the Artemis I mission, it’s complexity and iterative nature make is difficult to incorporate into and support rapid analyses such as robust optimal trajectory design applications where speed is essential. In this paper, a set of generalized linear targeting algorithms that mimics many of the properties of the TLT is derived. The generalized algorithms can handle single or multiple impulsive maneuvers, with multiple constraints at multiple fixed or variable times. A linear targeting algorithm for finite burn maneuvers is also derived. The generalized linear targeting algorithms are exceptionally fast and easy to implement in Monte Carlo analysis, linear covariance (LinCov) analysis, and robust optimal trajectory design. Several cislunar flight examples are provided.

Linear Covariance Analysis↗

A process optimization framework for laser direct energy deposition: Densification, microstructure, and mechanical properties of an Fe-Cr alloy

Laser Direct Energy Deposition (DED) is a metal additive manufacturing technique with the ability to fabricate large and complex parts through deposition of metal powders. However, achieving high-density parts and targeted build heights using DED can be challenging due to the large number of highly sensitive process variables. This work proposes a robust fabrication parameter optimization framework to generate process maps for primary parameters in DED, including laser power, scan speed, mass flow rate, hatch spacing, and layer height. Simple single-track experiments were utilized to map out the parameter space, and a combination of geometric criteria for hatch spacing and layer height were proposed to determine parameter sets that achieve both targeted build heights and mitigate porosity formation. Using this framework, specimens with >99 % density and consistent mechanical properties were successfully fabricated over a wide range of process parameters for an Fe-9wt.%Cr (Fe9Cr) alloy, a surrogate for radiation damage-resistant reduced activation ferritic/martensitic (RAFM) steels. Processing these materials using DED is of particular interest in the development of plasma facing components for nuclear fusion applications. The microstructure and mechanical properties of as-printed Fe9Cr were characterized using optical and electron microscopy, X-ray diffraction, and uniaxial tensile tests. As-printed Fe9Cr displayed ~25 % elongation and ultimate tensile strengths of up to 475 MPa which is comparable to similar wrought alloys. Finally, the proposed framework will allow for accelerated DED parameter optimization for novel alloy systems, as well as open the possibility for local microstructure control while simultaneously mitigating defect formation.

42 ENGINEERING↗

Impact of Technology Developments on Cost and Embodied Energy of Advanced Polymer Composite Components

Within Manufacturing USA, The Institute for Advanced Composites Manufacturing Innovation, IACMI, is a partnership of industry, private and state universities, as well as federal, state, and local governments that are working together to benefit the nation’s energy and economic security. This diverse public/private partnership validates manufacturing technologies that respond to private industry’s need for faster and more cost-, material-, and energy-efficient composites manufacturing, including recycling at the end of product life. IACMI has set specific quantitative goals towards advancing the state-of-the-art in materials and manufacturing technologies for carbon fiber reinforced polymer matrix (CFRP) composites. The goals were set with respect to three targeted application areas, namely: automobiles, wind turbine blades and compressed gas storage tanks. The specific goals set for IACMI at the end of the first five years were to: (1) reduce the cost of productionized composite parts by 25%, (2) reduce the embodied energy in the production of these parts by 50%, and (3) increase recyclability of CFRP parts into useful products to 80% of the part being recycled. A baseline set of metrics representing the state-of-the-art at the start of IACMI (June 2015) were required to estimate the potential impact of the various technology development efforts towards these goals. Further, the actual impact on the baseline metrics as each project is completed needs to be quantified, considering the technology advances accomplished. These baseline cost and energy metrics are available on the IACMI website at https://iacmi.org/baseline-cost-energy. A special embodied energy estimator tool, developed by Oak Ridge National Laboratory (ORNL), is available to the public online at http://www.energytoolestimator.com/, and has been used to develop the baselines as well as evaluate impacts from completed IACMI projects. This report describes the impact of two recently completed IACMI sponsored technology projects on the baseline metrics. In the first project, titled “Thermoplastic Composites Parts Manufacturing Enabling High Volumes, Low Cost, Reduced Weight with Design Flexibility”, a highly drapable, easily recyclable thermoplastic coated, near net-shape carbon fiber fabric was developed. The thermoplastic coated tow (CT) fabric was manufactured using a rapid fabric formation (RFF) process developed for textile manufacturing. The DuPont, Fibrtec, and Purdue University team that accomplished the development of this low scrap rate carbon fiber product form selected an automobile control arm to be built in a follow-on phase of the project as a demonstrator of the benefits of this technology.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking

A critical step in structure-based drug discovery is predicting whether and how a candidate molecule binds to a model of a therapeutic target. However, substantial protein side chain movements prevent current screening methods, such as docking, from accurately predicting the ligand conformations and require expensive refinements to produce viable candidates. Here, we present the development of a high-throughput and flexible ligand pose refinement workflow, called “tinyIFD”. The main features of the workflow include the use of specialized high-throughput, small-system MD simulation code mdgx.cuda and an actively learning model zoo approach. We show the application of this workflow on a large test set of diverse protein targets, achieving 66% and 76% success rates for finding a crystal-like pose within the top-2 and top-5 poses, respectively. We also applied this workflow to the SARS-CoV-2 main protease (M pro ) inhibitors, where we demonstrate the benefit of the active learning aspect in this workflow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Investigation of the Performance of D 2 O-Cooled High-Conversion Reactors for Fuel Cycle Calculations

This report presents FY13 activities for the analysis of D 2 O cooled tight-pitch High-Conversion PWRs (HCPWRs) with U-Pu and Th-U fueled cores aiming at break-even or near breeder conditions while retaining the negative void reactivity. The analyses are carried out from several aspects which could not be covered in FY12 activities. SCALE 6.1 code system is utilized, and a series of simple 3D fuel pin-cell models are developed in order to perform Monte Carlo based criticality and burnup calculations. The performance of U-Pu fueled cores with axial and internal blankets is analyzed in terms of their impact on the relative fissile Pu mass balance, initial Pu enrichment, and void coefficient. In FY12, Pu conversion performances of D 2 O-cooled HCPWRs fueled with MOX were evaluated with small sized axial/internal DU blankets (approximately 4cm of axial length) in order to ensure the negative void reactivity, which evidently limits the conversion performance of HCPWRs. In this fiscal year report, the axial sizes of DU blankets are extended up to 30 cm in order to evaluate the amount of DU necessary to reach break-even and/or breeding conditions. Several attempts are made in order to attain the milestone of the HCPWR designs (i.e., break-even condition and negative void reactivity) by modeling of HCPWRs under different conditions such as boiling of D 2 O coolant, MOX with different 235 U enrichment, and different target burnups. A similar set of analyses are performed for Th-U fueled cores. Several promising characteristics of 233 U over other fissile like 239 Pu and 235 U, most notably its higher fission neutrons per absorption in thermal and epithermal ranges combined with lower ___ in the fast range than 239 Pu allows Th-U cores to be taller than MOX ones. Such an advantage results in 4% higher relative fissile mass balance than that of U-Pu fueled cores while retaining the negative void reactivity until the target burnup of 51 GWd/t. Several other distinctions between U-Pu and Th-U fueled cores are identified by evaluating the sensitivity coefficients of keff, mass balance, and void coefficient. The effect of advanced iron alloy cladding (i.e., FeCrAl) on the performance of Pu conversion in MOX fueled cores is studied instead of using standard stainless-steel cladding. Variations in clad thickness and coolant-to-fuel volume ratio are also exercised. The use of FeCrAl instead of SS as a cladding alloy reduces the required Pu enrichment and improves the Pu conversion rate primarily due to the absence of nickel in the cladding alloy that results in the reduction of the neutron absorption. Also the difference in void coefficients between SS and FeCrAl alloys is nearly 500 pcm over the entire burnup range. The report also shows sensitivity and uncertainty analyses in order to characterize D 2 O cooled HCPWRs from different aspects. The uncertainties of integral parameters (keff and void coefficient) for selected reactor cores are evaluated at different burnup points in order to find similarities and trends respect to D 2 O-HCPWR.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

FPGA Sequencer for Radar Altimeter Applications

A sequencer for a radar altimeter provides accurate attitude information for a reliable soft landing of the Mars Science Laboratory (MSL). This is a field-programmable- gate-array (FPGA)-only implementation. A table loaded externally into the FPGA controls timing, processing, and decision structures. Radar is memory-less and does not use previous acquisitions to assist in the current acquisition. All cycles complete in exactly 50 milliseconds, regardless of range or whether a target was found. A RAM (random access memory) within the FPGA holds instructions for up to 15 sets. For each set, timing is run, echoes are processed, and a comparison is made. If a target is seen, more detailed processing is run on that set. If no target is seen, the next set is tried. When all sets have been run, the FPGA terminates and waits for the next 50-millisecond event. This setup simplifies testing and improves reliability. A single vertex chip does the work of an entire assembly. Output products require minor processing to become range and velocity. This technology is the heart of the Terminal Descent Sensor, which is an integral part of the Entry Decent and Landing system for MSL. In addition, it is a strong candidate for manned landings on Mars or the Moon.

Berkun, Andrew C.↗

Coupled-cluster based basis sets for valence correlation calculations

Novel basis sets are generated that target the description of valence correlation in atoms H through Ar. The new contraction coefficients are obtained according to the Atomic Natural Orbital (ANO) procedure from CCSD(T) (coupled-cluster singles and doubles with perturbative triples correction) density matrices starting from the primitive functions of Dunning et al. [J. Chem. Phys. 90, 1007 (1989); ibid. 98, 1358 (1993); ibid. 100, 2975 (1993)] (correlation consistent polarized valence X-tuple zeta, cc-pVXZ). The exponents of the primitive Gaussian functions are subject to uniform scaling in order to ensure satisfaction of the virial theorem for the corresponding atoms. These new sets, named ANO-VT-XZ (Atomic Natural Orbital Virial Theorem X-tuple Zeta), have the same number of contracted functions as their cc-pVXZ counterparts in each subshell. The performance of these basis sets is assessed by the evaluation of the contraction errors in four distinct computations: correlation energies in atoms, probing the density in different regions of space via 〈r{sup n}〉 (−3 ≤ n ≤ 3) in atoms, correlation energies in diatomic molecules, and the quality of fitting potential energy curves as measured by spectroscopic constants. All energy calculations with ANO-VT-QZ have contraction errors within “chemical accuracy” of 1 kcal/mol, which is not true for cc-pVQZ, suggesting some improvement compared to the correlation consistent series of Dunning and co-workers.

74 ATOMIC AND MOLECULAR PHYSICS↗

Intergenerational equity and conservation

The issue of integenerational equity in the use of natural resources is discussed in the context of coal mining conversion. An attempt to determine if there is a clear-cut benefit to future generations in setting minimum coal extraction efficiency standards in mining is made. It is demonstrated that preserving fossil fuels beyond the economically efficient level is not necessarily beneficial to future generations even in terms of their own preferences. Setting fossil fuel conservation targets for intermediate products (i.e. energy) may increase the quantities of fossil fuels available to future generations and hence lower the costs, but there may be serious disadvantages to future generations as well. The use of relatively inexpensive fossil fuels in this generation may result in more infrastructure development and more knowledge production available to future generations. The value of fossil fuels versus these other endowments in the future depends on many factors which cannot possibly be evaluated at present. Since there is no idea of whether future generations are being helped or harmed, it is recommended that integenerational equity not be used as a factor in setting coal mine extraction efficiency standards, or in establishing requirements.

Otoole, R. P.↗

Plasma driven neutron/gamma generator

An apparatus for the generation of neutron/gamma rays is described including a chamber which defines an ion source, said apparatus including an RF antenna positioned outside of or within the chamber. Positioned within the chamber is a target material. One or more sets of confining magnets are also provided to create a cross B magnetic field directly above the target. To generate neutrons/gamma rays, the appropriate source gas is first introduced into the chamber, the RF antenna energized and a plasma formed. A series of high voltage pulses are then applied to the target. A plasma sheath, which serves as an accelerating gap, is formed upon application of the high voltage pulse to the target. Depending upon the selected combination of source gas and target material, either neutrons or gamma rays are generated, which may be used for cargo inspection, and the like.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Innovative Patient Room Lighting System with Integrated Spectrally Adaptive Control

In December of 2013, the U.S. Department of Energy’s SSL R&D Program released a Funding Opportunity Announcement (FOA), that for the first time, contained opportunities for comprehensive application-specific system development. The FOA included opportunities for two applications, one of which was a Patient Room. Philips Lighting Research North America, submitted a proposal for the Patient Room application, and was selected for the complete project award. The award amount was for $497,127, with a Philips Research co-funding commitment 165,709 dollars. The total project value was 662,836 dollars. This project sought to redefine lighting for the patient room application. The goal was to deliver an innovative LED patient suite (patient room and bathroom) lighting system solution that was 40% more energy-efficient than traditional fluorescent incumbent technologies, and would meet all the visual and non-visual needs of patients, caregivers and visitors, and improve the patient experience. State-of-the-art multichannel LED platforms and control technologies that would provide spectral tuning and become part of an intelligent, connected lighting system drove the solution. The project was scoped into four main task areas that included a) System Concept Creation, b) Identification of the Luminaire Portfolio, c) Development of the Connected Lighting Infrastructure, and d) System Performance Validation. Each of the four main tasks were completed and validated extensively over the course the 2 ½ year project. The system concept was created by first developing a lighting design that demonstrated best practices for patient room lighting – illuminance and uniformity for task performance, reduced glare, and convenient controls, in addition to giving patients control over the lighting in their environment. A framework was defined to deliver circadian support via software behaviors. Through that process luminaires were identified from the Philips portfolio that were adaptable – by their form, dimensions, and optical materials – to mix multicolor LED platforms uniformly and deliver target design lumen levels. The Blue Sky luminaire was selected for the patient bed area to give the illusion of skylight while providing white light on the patient bed. Luminaires used existing 2-channel tunable white LED boards, and newly developed 4-channel LED boards. Red-Orange, Blue, Green, and Blue-shifted Yellow LED chips were selected based on spectral characteristics and their ability to produce high quality white light. 4-channel Power over Ethernet (PoE) drivers were developed and firmware written so they would communicate with both 2- and 4-channel boards. These components formed the backbone of the connected lighting infrastructure. Software, flexible and nuanced in its complexity, was written to set behaviors for myriad lighting scenes in the room throughout the 24 hour day – and all could be overridden by manual controls. This included a dynamic tunable white program, three color changing automatic programs that simulated degrees of sunrise to sunset palettes, and an amber night lighting system that offered visual cues for postural stability to minimize the risk of falls. All programs were carefully designed to provide visual comfort for all occupants, support critical task performance for staff, and to support the patient’s 24hr rhythms. A full scale mockup room was constructed in the Philips Cambridge Lab. The lighting system was installed, tested and functionality demonstrated to ensure smooth operation of system components – luminaires, drivers, PoE switches, wall controls, patient remote, and daylight and occupancy sensors. How did the system perform? It met visual criteria, confirmed by calculations, simulations and measurements in the field. It met non-visual criteria, confirmed by setting circadian stimulus (CS) targets and performing calculations using the calculator developed by the Lighting Research Center. Finally, human factors validation studies were conducted to gain insight from real end users in the healthcare profession; surveys were administered, data analyzed, and audio comments captured. The general consensus was positive, with requests to pilot the system in their hospitals. The importance of the research completed under this grant is that it allowed the exploration and development of a unique lighting system, one that would deliver a blend of visual and non-visual criteria in patient room design for today’s healthcare environment. The research investigated the area of multichannel LED technology, multichannel Power over Ethernet (PoE) drivers and their integration with automatic and manual controls as a system – uncovering and meeting challenges along the way. It married visual needs of patients and staff with support for 24 hour rhythms, placing value on the wellbeing of the patient – while successfully saving energy over incumbent technologies. Indications are that the market is ready and willing to invest – multiple healthcare facilities are in line to pilot this system, recognizing its value beyond energy to patient and staff well-being. Its value to the public can best be expressed by a patient support coordinator who, after spending several hours in the room being immersed in the lighting, analyzing all its features, commented: “This re-writes lighting for healthcare”.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Optimal Battery Utilization Over Lifetime for Parallel Hybrid Electric Vehicle to Maximize Fuel Economy

This paper presents a control strategy to maximize fuel economy of a parallel hybrid electric vehicle over a target life of the battery. Many approaches to maximizing fuel economy of parallel hybrid electric vehicle do not consider the effect of control strategy on the life of the battery. This leads to an oversized and underutilized battery. There is a trade-off between how aggressively to use and 'consume' the battery versus to use the engine and consume fuel. The proposed approach addresses this trade-off by exploiting the differences in the fast dynamics of vehicle power management and slow dynamics of battery aging. The control strategy is separated into two parts, (1) Predictive Battery Management (PBM), and (2) Predictive Power Management (PPM). PBM is the higher level control with slow update rate, e.g. once per month, responsible for generating optimal set points for PPM. The considered set points in this paper are the battery power limits and State Of Charge (SOC). The problem of finding the optimal set points over the target battery life that minimize engine fuel consumption is solved using dynamic programming. PPM is the lower level control with high update rate, e.g. a second, responsible for generating the optimal HEV energy management controls and is implemented using model predictive control approach. The PPM objective is to find the engine and battery power commands to achieve the best fuel economy given the battery power and SOC constraints imposed by PBM. Simulation results with a medium duty commercial hybrid electric vehicle and the proposed two-level hierarchical control strategy show that the HEV fuel economy is maximized while meeting a specified target battery life. On the other hand, the optimal unconstrained control strategy achieves marginally higher fuel economy, but fails to meet the target battery life.

33 ADVANCED PROPULSION SYSTEMS↗

Method and system for providing autonomous control of a platform

The present application provides a system for enabling instrument placement from distances on the order of five meters, for example, and increases accuracy of the instrument placement relative to visually-specified targets. The system provides precision control of a mobile base of a rover and onboard manipulators (e.g., robotic arms) relative to a visually-specified target using one or more sets of cameras. The system automatically compensates for wheel slippage and kinematic inaccuracy ensuring accurate placement (on the order of 2 mm, for example) of the instrument relative to the target. The system provides the ability for autonomous instrument placement by controlling both the base of the rover and the onboard manipulator using a single set of cameras. To extend the distance from which the placement can be completed to nearly five meters, target information may be transferred from navigation cameras (used for long-range) to front hazard cameras (used for positioning the manipulator).

Seelinger, Michael J.↗

Zodiac II: Debris Disk Science from a Balloon

Zodiac II is a proposed balloon-borne science investigation of debris disks around nearby stars. Debris disks are analogs of the Asteroid Belt (mainly rocky) and Kuiper Belt (mainly icy) in our Solar System. Zodiac II will measure the size, shape, brightness, and color of a statistically significant sample of disks. These measurements will enable us to probe these fundamental questions: what do debris disks tell us about the evolution of planetary systems; how are debris disks produced; how are debris disks shaped by planets; what materials are debris disks made of; how much dust do debris disks make sa they grind down; and how long do debris disks live? In addition, Zodiac II will observe hot, young exoplanets as targets of opportunity. The Zodiac II instrument is a 1.1-m diameter SiC telescope and an imaging coronagraph on a gondola carried by a stratospheric balloon. Its data product is a set of images of each targeted debris disk in four broad visible wavelength bands. Zodiac II will address its science questions by taking high-resolution, multi-wavelength images of the debris disks around tens of nearby stars. Mid-latitude flights are considered: overnight test flights within the United States followed by half-global flights in the Southern Hemisphere. These longer flights are required to fully explore the set of known debris disks accessible only to Zodiac II. On these targets, it will be 100 times more sensitive than the Hubble Space Telescope's Advanced Camera for Surveys (HST/ACS); no existing telescope can match the Zodiac II contrast and resolution performance. A second objective of Zodiac II is to use the near-space environment to raise the Technology Readiness Level (TRL) of SiC mirrors, internal coronagraphs, deformable mirrors, and wavefront sensing and control, all potentially needed for a future space-based telescope for high-contrast exoplanet imaging.

Bryden, Geoffrey↗

Data for Selected Ion Monitoring for Orbitrap-Based Metabolomics

Orbitrap mass spectrometry in full scan mode enables the simultaneous detection of hundreds of metabolites and their isotope-labeled forms. Yet, sensitivity remains limiting for many metabolites, including low-concentration species, poor ionizers, and low-fractional-abundance isotope-labeled forms in isotope-tracing studies. Here, we explore selected ion monitoring (SIM) as a means of sensitivity enhancement. The analytes of interest are enriched in the orbitrap analyzer by using the quadrupole as a mass filter to select particular ions. In tissue extracts, SIM significantly enhances the detection of ions of low intensity, as indicated by improved signal-to-noise (S/N) ratios and measurement precision. In addition, SIM improves the accuracy of isotope-ratio measurements. SIM, however, must be deployed with care, as excessive accumulation in the orbitrap of similar m/z ions can lead, via space-charge effects, to decreased performance (signal loss, mass shift, and ion coalescence). Ion accumulation can be controlled by adjusting settings including injection time and target ion quantity. Overall, we suggest using a full scan to ensure broad metabolic coverage, in tandem with SIM, for the accurate quantitation of targeted low-intensity ions, and provide methods deploying this approach to enhance metabolome coverage.f

Mass Spectrometry↗