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Distributed Evaluation Functions for Fault Tolerant Multi-Rover Systems

The ability to evolve fault tolerant control strategies for large collections of agents is critical to the successful application of evolutionary strategies to domains where failures are common. Furthermore, while evolutionary algorithms have been highly successful in discovering single-agent control strategies, extending such algorithms to multiagent domains has proven to be difficult. In this paper we present a method for shaping evaluation functions for agents that provide control strategies that both are tolerant to different types of failures and lead to coordinated behavior in a multi-agent setting. This method neither relies of a centralized strategy (susceptible to single point of failures) nor a distributed strategy where each agent uses a system wide evaluation function (severe credit assignment problem). In a multi-rover problem, we show that agents using our agent-specific evaluation perform up to 500% better than agents using the system evaluation. In addition we show that agents are still able to maintain a high level of performance when up to 60% of the agents fail due to actuator, communication or controller faults.

Agogino, Adrian↗

Small Hot Jet Acoustic Rig Validation

The Small Hot Jet Acoustic Rig (SHJAR), located in the Aeroacoustic Propulsion Laboratory (AAPL) at the NASA Glenn Research Center in Cleveland, Ohio, was commissioned in 2001 to test jet noise reduction concepts at low technology readiness levels (TRL 1-3) and develop advanced measurement techniques. The first series of tests on the SHJAR were designed to prove its capabilities and establish the quality of the jet noise data produced. Towards this goal, a methodology was employed dividing all noise sources into three categories: background noise, jet noise, and rig noise. Background noise was directly measured. Jet noise and rig noise were separated by using the distance and velocity scaling properties of jet noise. Effectively, any noise source that did not follow these rules of jet noise was labeled as rig noise. This method led to the identification of a high frequency noise source related to the Reynolds number. Experiments using boundary layer treatment and hot wire probes documented this noise source and its removal, allowing clean testing of low Reynolds number jets. Other tests performed characterized the amplitude and frequency of the valve noise, confirmed the location of the acoustic far field, and documented the background noise levels under several conditions. Finally, a full set of baseline data was acquired. This paper contains the methodology and test results used to verify the quality of the SHJAR rig.

Brown, Cliff↗

Using Remotely-Sensed Estimates of Soil Moisture to Infer Soil Texture and Hydraulic Properties across a Semi-arid Watershed

Near-surface soil moisture is a critical component of land surface energy and water balance studies encompassing a wide range of disciplines. However, the processes of infiltration, runoff, and evapotranspiration in the vadose zone of the soil are not easy to quantify or predict because of the difficulty in accurately representing soil texture and hydraulic properties in land surface models. This study approaches the problem of parameterizing soils from a unique perspective based on components originally developed for operational estimation of soil moisture for mobility assessments. Estimates of near-surface soil moisture derived from passive (L-band) microwave remote sensing were acquired on six dates during the Monsoon '90 experiment in southeastern Arizona, and used to calibrate hydraulic properties in an offline land surface model and infer information on the soil conditions of the region. Specifically, a robust parameter estimation tool (PEST) was used to calibrate the Noah land surface model and run at very high spatial resolution across the Walnut Gulch Experimental Watershed. Errors in simulated versus observed soil moisture were minimized by adjusting the soil texture, which in turn controls the hydraulic properties through the use of pedotransfer functions. By estimating a continuous range of widely applicable soil properties such as sand, silt, and clay percentages rather than applying rigid soil texture classes, lookup tables, or large parameter sets as in previous studies, the physical accuracy and consistency of the resulting soils could then be assessed. In addition, the sensitivity of this calibration method to the number and timing of microwave retrievals is determined in relation to the temporal patterns in precipitation and soil drying. The resultant soil properties were applied to an extended time period demonstrating the improvement in simulated soil moisture over that using default or county-level soil parameters. The methodology is also applied to an independent case at Walnut Gulch using a new soil moisture product from active (C-band) radar imagery with much lower spatial and temporal resolution. Overall, results demonstrate the potential to gain physically meaningful soils information using simple parameter estimation with few but appropriately timed remote sensing retrievals.

Santanello, Joseph A.↗

Fast Plasma Investigation for MMS: Simulation of the Burst Triggering System

The Magnetospheric Multiscale (MMS) mission will study small-scale reconnection structures and their rapid motions from closely spaced platforms using instruments capable of high angular, energy, and time resolution measurements. To meet these requirements, the Fast Plasma Instrument (FPI) consists of eight (8) identical half top-hat electron sensors and eight (8) identical ion sensors and an Instrument Data Processing Unit (IDPU). The sensors (electron or ion) are grouped into pairs whose 6 degree x 180 degree fields-of-view (FOV) are set 90 degrees apart. Each sensor is equipped with electrostatic aperture steering to allow the sensor to scan a 45 degree x 180 degree fan about the its nominal viewing (0 deflection) direction. Each pair of sensors, known as the Dual Electron Spectrometer (DES) and the Dual Ion Spectrometer (DIS), occupies a quadrant on the MMS spacecraft and the combination of the eight electron/ion sensors, employing aperture steering, image the full-sky every 30-ms (electrons) and 150-ms (ions), respectively. To probe the diffusion regions of reconnection, the highest temporal/spatial resolution mode of FPI results in the DES complement of a given spacecraft generating 6.5-Mb (raised dot) per second of electron data while the DIS generates 1.1-Mb (raised dot) per second of ion data yielding an FPI total data rate of 6.6-Mb (raised dot) per second. The FPI electron/ion data is collected by the IDPU then transmitted to the Central Data Instrument Processor (CIDP) on the spacecraft for science interest ranking. Only data sequences that contain the greatest amount of temporal/spatial structure will be intelligently down-linked by the spacecraft. This requires a data ranking process known as the burst trigger system. The burst trigger system uses pseudo physical quantities to approximate the local plasma environments. As each pseudo quantity will have a different value, a set of two scaling factors is employed for each pseudo term. These pseudo quantities are then combined at the instrument, spacecraft, and observatory level leading to a final ranking of data based on expected scientific interest. Here, we present simulations of the fixed point burst trigger system for the FPI. A variety of data sets based on previous mission data as well as analytical formulations are tested. Comparisons of floating point calculations versus the fixed point hardware simulation are shown. Analysis of the potential sources of error from overflows, quantization, etc. are examined and mitigation methods are presented. Finally a series of calibration curves are presented, showing the expected error in pseudo quantities based solely on the scale parameters chosen and the expected data range. We conclude with a presentation of the current base-lined FPI burst trigger approach.

Barrie, A. C.↗

An Optimal Orthogonal Decomposition Method for Kalman Filter-Based Turbofan Engine Thrust Estimation

A new linear point design technique is presented for the determination of tuning parameters that enable the optimal estimation of unmeasured engine outputs such as thrust. The engine s performance is affected by its level of degradation, generally described in terms of unmeasurable health parameters related to each major engine component. Accurate thrust reconstruction depends upon knowledge of these health parameters, but there are usually too few sensors to be able to estimate their values. In this new technique, a set of tuning parameters is determined which accounts for degradation by representing the overall effect of the larger set of health parameters as closely as possible in a least squares sense. The technique takes advantage of the properties of the singular value decomposition of a matrix to generate a tuning parameter vector of low enough dimension that it can be estimated by a Kalman filter. A concise design procedure to generate a tuning vector that specifically takes into account the variables of interest is presented. An example demonstrates the tuning parameters ability to facilitate matching of both measured and unmeasured engine outputs, as well as state variables. Additional properties of the formulation are shown to lend themselves well to diagnostics.

Litt, Jonathan S.↗

An Optimal Orthogonal Decomposition Method for Kalman Filter-Based Turbofan Engine Thrust Estimation

A new linear point design technique is presented for the determination of tuning parameters that enable the optimal estimation of unmeasured engine outputs, such as thrust. The engine s performance is affected by its level of degradation, generally described in terms of unmeasurable health parameters related to each major engine component. Accurate thrust reconstruction depends on knowledge of these health parameters, but there are usually too few sensors to be able to estimate their values. In this new technique, a set of tuning parameters is determined that accounts for degradation by representing the overall effect of the larger set of health parameters as closely as possible in a least-squares sense. The technique takes advantage of the properties of the singular value decomposition of a matrix to generate a tuning parameter vector of low enough dimension that it can be estimated by a Kalman filter. A concise design procedure to generate a tuning vector that specifically takes into account the variables of interest is presented. An example demonstrates the tuning parameters ability to facilitate matching of both measured and unmeasured engine outputs, as well as state variables. Additional properties of the formulation are shown to lend themselves well to diagnostics.

Litt, Jonathan S.↗

An Optimal Orthogonal Decomposition Method for Kalman Filter-Based Turbofan Engine Thrust Estimation

A new linear point design technique is presented for the determination of tuning parameters that enable the optimal estimation of unmeasured engine outputs, such as thrust. The engine's performance is affected by its level of degradation, generally described in terms of unmeasurable health parameters related to each major engine component. Accurate thrust reconstruction depends on knowledge of these health parameters, but there are usually too few sensors to be able to estimate their values. In this new technique, a set of tuning parameters is determined that accounts for degradation by representing the overall effect of the larger set of health parameters as closely as possible in a least squares sense. The technique takes advantage of the properties of the singular value decomposition of a matrix to generate a tuning parameter vector of low enough dimension that it can be estimated by a Kalman filter. A concise design procedure to generate a tuning vector that specifically takes into account the variables of interest is presented. An example demonstrates the tuning parameters ability to facilitate matching of both measured and unmeasured engine outputs, as well as state variables. Additional properties of the formulation are shown to lend themselves well to diagnostics.

Litt, Jonathan S.↗

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds to essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2 , CH 4 , H 2 O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Floquet dynamics of disordered bands with isolated critical energies

We investigate localization properties of driven models which exhibit a subextensive number of extended states in the static setting. We consider instances where the extended modes are or are not protected by topological considerations. To this end, we contrast the strongly driven, disordered, lowest Landau level, which we refer to as the random Landau model (RLM), with the random dimer model (RDM); the RDM also has a subextensive set of delocalized modes in the middle of the spectrum whose origin is not topological. We map the driven models on to a higher-dimensional effective model and numerically compute the localization length as a function of disorder strength, drive amplitude, and frequency using the recursive Green's function method. Our numerical results indicate that, in the presence of a strong drive (low frequency and/or large drive amplitude), the topologically protected RLM continues to exhibit a spectrum with both localized and delocalized (or critical) modes, but the spectral range of delocalized modes is enhanced by the driving. This occurs due to an admixture of the localized modes with extended modes arising due to the topologically protected critical energy in the middle of the spectrum. On the other hand, in the RDM, a weak drive immediately localizes the entire spectrum. This occurs in contrast to the naive expectation from perturbation theory that mixing between localized and delocalized modes generically enhances the delocalization of all modes. Our work highlights the importance of the origin of the delocalized modes in the localization properties of the corresponding Floquet model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Optimizing Tensor Contractions in CCSD(T) for Efficient Execution on GPUs

Tensor contractions are higher dimensional analogs of matrix multiplications, used in many computational contexts such as high order models in quantum chemistry, deep learning, nite element methods etc. In contrast to the wide availability of high-performance libraries for matrix multiplication on GPUs, the same is not true for tensor contractions. In this paper, we address the optimization of a set of symmetrized tensor contractions that form the computational bottleneck in the CCSD(T) coupled-cluster method in computational chemistry suites like NWChem. Some of the challenges in optimizing tensor contractions that arise in practice from the variety of dimensionalities and shapes for tensors include effective mapping of the high-dimensional iteration space to threads, choice of data buffering in shared-memory and registers, and tile sizes for multi-level tiling. Furthermore, in the case of symmetrized tensor contractions in CCSD(T), it is also a challenge to fuse contractions to reduce data movement cost by exploiting reuse of intermediate tensors. In this paper, we developed an efficient GPU implementation of the tensor contractions in CCSD(T) using shared-memory buffering, register tiling, loop fusion and register transpose. Experimental results demonstrate significant improvement over the current state-of-the-art.

Kim, Jinsung↗

Surface Water: Stage, Temperature and Discharge, Teller Road Mile Marker 27, Seward Peninsula, Alaska, 2016-2021

Surface water data were collected at one location in the Teller Mile 27 (TL_MM27) Research Basin Site, Seward Peninsula (N64 43' 35.29649", W165 56' 48.42823"). The site was installed and measurements collected from April 2016 to September 2021. During the pandemic, a combination of environmental factors (both animals and climate) led to a gap in the data record from late 2019 to June 2021. Station restarted in June 2021 with the same basin outlet and instrumentation type. These data are being collected to better understand the hydrology of this research basin. The data could also be used as supporting measurements for other research and modeling activities. Stream stage and water temperature are measured every 10 minutes. Discharge in the stream is also measured every site visit using one of two different methods. Most discharge measurements in this data set use the classic US Geological Survey (USGS) style wading rod to measure water velocity at multiple points (every 5 or 10 centimeters) across a known cross-section (https://pubs.usgs.gov/tm/tm3-a8/pdf/tm3-a8.pdf). The second method is the salt-slug mass diffusion method (https://www.uvm.edu/bwrl/lab_docs/protocols/2005_Moore_Slug_salt_dilution_gauging_volumetric_method_Streamline.pdf). Combining the continuous data record with the discrete observations, a stage-discharge relationship was developed. Dataset contains 14 *.csv files including a data dictionary and file-level metadata plus one user guide *.pdf file. DATASET UPDATE: The 2016-2019 data were published in 2019. Data collection continued through 2021 and were added to the dataset in 2025. There were no changes to the 2016-2019 data. Data files now have all years for a measurement combined into one file; whereas before, each measurement and each year had an individual file. The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗

Avionic architecture requirements for Space Exploration Initiative systems

The authors discuss NASA's Strategic Avionics Technology Working Group (SATWG) and the results of the first study commissioned by the SATWG, the Space Avionics Requirements Study (SARS). The goal of the SARS task was to show that an open avionics architecture, using modular, standardized components, could be applied across the wide range of systems that comprise the Space Exploration Initiative. The study addressed systems ranging from expendable launch vehicles and the space station to surface systems such as Mars or lunar rovers and habitats. Top-level avionics requirements were derived from characterizations of each of the systems considered. Then a set of avionics subsystems were identified, along with estimates of the numbers and types of modules needed to meet the requirements. Applicability of these results across the infrastructure was then illustrated. In addition to these tasks, critical technologies were identified, characterized, and assessed in terms of their criticality and impact on the program. Design, development, test, and evaluation methods were addressed to identify potential areas of improvement.

Herbella, C. G.↗

Alternate physical formats for storing data in HDF

Since its inception HDF has evolved to meet new demands by the scientific community to support new kinds of data and data structures, larger data sets, and larger numbers of data sets. The first generation of HDF supported simple objects and simple storage schemes. These objects were used to build more complex objects such as raster images and scientific data sets. The second generation of HDF provided alternate methods of storing data elements, making it possible to do such things as store extendible objects with in HDF, to store data externally from HDF files, and support data compression effectively. As we look to the next generation of HDF, we are considering fundamental changes to HDF, including a redefinition of the basic HDF object from a simple object to a more general, higher-level scientific data object that has certain characteristics, such as dimensionality, a more general atomic number type, and attributes. These changes suggest corresponding changes to the HDF file format itself.

Folk, Mike↗

Martian B Storm Genesis and Evolution: Initial Analysis of Thermal Datasets.

Introduction: Dust lifting on Mars likely occurs primarily as a result of the exchange of momentum between the atmosphere and the surface via saltation. During saltation, sand-sized particles are mobilized but do not enter into suspension. When these larger particles fall back to the surface, kinetic energy is transferred to smaller dust particles which are then lofted into suspension in the atmosphere. Depending on the altitude to which dust is lofted, it can have a significant effect on atmospheric temperatures. As a strong absorber and emitter in the infrared, dust can influence atmospheric heating and modify the global circulation and weather on Mars [1,2]. Although dust is present in Mars’ atmosphere throughout the year, the atmosphere is generally dustier during the second half of the year when Mars is near perihelion. Observations reveal that episodic global-scale dust storms and fairly regular regional-scale dust storms are superimposed on a well-defined and highly repeatable seasonal cycle of dust opacity and associated mid-level atmospheric temperature responses. Kass et al. (2016) used 50 Pa temperature observations from MRO/MCS to identify three highly repeatable time periods during which regional dust storms occur, and designated them the “A”, “B” and “C” storms. While “A” and “C” storms have been studied a fair amount to-date, “B” storms have not yet been investigated in detail. This study explores the generation and evolution of the annually recurring regional dust storm known as the “B” storm, which was identified and categorized by Kass et al. (2016) based on 25 km (50 Pa) temperature observations. The B storm is a southern-hemisphere (SH) phenomenon that originates at the cap edge just after perihelion and which reaches peak intensity during the SH summer solstice, Ls 270. It may originate from the cap edge storms that spawn near the edge of the seasonal CO2 cap during retreat, but the mechanisms for B storm genesis have yet to be determined definitively [1]. Methods: We will use observational data sets and a global climate model (GCM) to investigate “B” regional storms. The data analysis component will include the analysis of imagery from MGS/MOC and MRO/MARCI, and spectroscopic data sets of dust and temperatures from MGS/TES and MRO/MCS with the goal of fully characterizing the behavior of these storms. Both MGS and TES provide data well-suited for temperature analysis at 25 km. MCS measures atmospheric temperature, dust extinction, and water ice extinction at 5 km intervals from the surface to about 80 km. TES measured atmospheric temperatures, column dust and water ice opacities, and column water vapor abundances. Measurements made by TES extended from the surface to about 40 km [1]. At the 50 Pa (25 km) level, local dust events usually confined to shallower depths are effectively filtered out of the analysis leaving the regional dust events identifiable by their temperature signatures [1]. Our preliminary analysis makes use of the fact that the brightness temperature at 15 microns (T15 temperature) is a close approximation to observed temperature at 25 km. We first reproduce the zonal mean 50 Pa level temperature plots for MY 29-32 to establish a baseline for our procedures moving forward [1]. Expanding on Kass et al. (2016), we include recent MCS data from MY 33 and 34 as well. Preliminary Analysis: The daytime (3PM) T15 temperatures in Figure 1 indicate: in MY 29, a strong A storm at Ls 240, a B storm at high southern latitudes just after Ls 270, and a C storm at Ls 320; in MY 30, a B storm at Ls 270; in MY 31 & MY 32, a B storm just before Ls 270; in MY 33, a B storm at Ls 270; and in MY 34, a strong A storm in the northern hemisphere at Ls 210, and a B storm around Ls 270 although there is a data gap. For the B storms, each is indicative of lofted dust and resultant warming. The daytime temperature structure illustrates that the B storm occurs annually around Ls 270 and is confined to high southern latitudes. It reaches its peak intensity around SH summer solstice, Ls 270, consistently for all six MY assessed. Since direct solar heating is absent overnight, the nighttime T15 temperatures (Figure 2) are often useful for differentiating the heat signature of direct solar heating from the dynamical response to that heating. However, in the southern polar latitudes at perihelion the sun does not set and direct solar heating remains present throughout the night. Importantly for our study, dust lofted in the B storm experiences this direct heating day and night for the entirety of its lifetime. The B storm expands as far north as -60 latitude and decays in latitudinal extent more gradually than it grows. This feature is less obvious in the nighttime (3AM) T15 temperatures (Figure 2). The temperature signal is stronger at night for MY 30-33. The warm pool is larger in area relative to the background at night in these four cases. This more uniform warming masks the “tail” feature somewhat, such that it is barely noticeable during these years. Unfortunately, gaps in MCS data in MY 29 and 34 prevent confirmation of the tail feature during those years, however, the B storm temperature signature follows a very different pattern than that described for MY 30-33. MY 29 and 34 appear to show smaller centers of warming at night and larger centers of warming during the day. This is in opposition to that previously described for MY 30-33. Conclusions and Future Work: We will continue investigating the heat signatures of B storms by looking at the total column heating as recorded by TES. We will also look at lower altitudes for patterns that may describe the relationship between B storms and the cap edge storms that develop while the seasonal cap is retreating. In the future, we will use GCM simulations to determine the atmospheric and thermo-dynamic conditions associated with these storms.

Courtney Marylou Batterson↗

Assessing Requirements Quality through Requirements Coverage

In model-based development, the development effort is centered around a formal description of the proposed software system the model. This model is derived from some high-level requirements describing the expected behavior of the software. For validation and verification purposes, this model can then be subjected to various types of analysis, for example, completeness and consistency analysis [6], model checking [3], theorem proving [1], and test-case generation [4, 7]. This development paradigm is making rapid inroads in certain industries, e.g., automotive, avionics, space applications, and medical technology. This shift towards model-based development naturally leads to changes in the verification and validation (V&V) process. The model validation problem determining that the model accurately captures the customer's high-level requirements has received little attention and the sufficiency of the validation activities has been largely determined through ad-hoc methods. Since the model serves as the central artifact, its correctness with respect to the users needs is absolutely crucial. In our investigation, we attempt to answer the following two questions with respect to validation (1) Are the requirements sufficiently defined for the system? and (2) How well does the model implement the behaviors specified by the requirements? The second question can be addressed using formal verification. Nevertheless, the size and complexity of many industrial systems make formal verification infeasible even if we have a formal model and formalized requirements. Thus, presently, there is no objective way of answering these two questions. To this end, we propose an approach based on testing that, when given a set of formal requirements, explores the relationship between requirements-based structural test-adequacy coverage and model-based structural test-adequacy coverage. The proposed technique uses requirements coverage metrics defined in [9] on formal high-level software requirements and existing model coverage metrics such as the Modified Condition and Decision Coverage (MC/DC) used when testing highly critical software in the avionics industry [8]. Our work is related to Chockler et al. [2], but we base our work on traditional testing techniques as opposed to verification techniques.

Rajan, Ajitha↗

Modeling longitudinal INMA(1) with COM–Poisson innovation under non-stationarity: application to medical data

This paper introduces an observation-driven (OD) longitudinal integer-valued moving average model of order 1 (INMA(1)) with COM–Poisson innovations under non-stationary moment conditions. This new longitudinal model provides lot of practical flexibility in terms of modeling a wide range of over-, under-dispersion and any mixed level of dispersion. In this set-up, the model parameters of primary interest consist of the regression and dispersion effects while the serial autocorrelation parameters are treated as nuisance. A robust Generalized Quasi-Likelihood approach is formulated to estimate the different set of parameters. The performance of the estimating algorithm is assessed via Monte Carlo experiments under various combination of the serial and dispersion values and is compared with the existing adaptive generalized method of moments. Application to two medical data: epileptic seizures and polyposis counts are also illustrated.

97 MATHEMATICS AND COMPUTING↗

A fast particle-mesh simulation of non-linear cosmological structure formation with massive neutrinos

Quasi-N-body simulations, such as FastPM, provide a fast way to simulate cosmological structure formation, but have yet to adequately include the effects of massive neutrinos. In this work, we present a method to include neutrino particles in FastPM, enabling computation of the CDM and total matter power spectra to percent-level accuracy in the non-linear regime. The CDM-neutrino cross-power can also be computed at a sufficient accuracy to constrain cosmological observables. To avoid the shot noise that typically plagues neutrino particle simulations, we employ a quasi-random algorithm to sample the relevant Fermi-Dirac distribution when setting the initial neutrino thermal velocities. We additionally develop an effective distribution function to describe a set of non-degenerate neutrinos as a single particle to speed up non-degenerate simulations. The simulation is accurate for the full range of physical interest, M ν ≲ 0.6eV, and applicable to redshifts z ≲ 2. Such accuracy can be achieved by initializing particles with the two-fluid approximation transfer functions (using the REPS package). Convergence can be reached in ~ 25 steps, with a starting redshift of z=99. Probing progressively smaller scales only requires an increase in the number of CDM particles being simulated, while the number of neutrino particles can remain fixed at a value less than or similar to the number of CDM particles. In turn, the percentage increase in runtime-per-step due to neutrino particles is between ~ 5-20% for runs with 1024 3 CDM particles, and decreases as the number of CDM particles is increased. The code has been made publicly available, providing an invaluable resource to produce fast predictions for cosmological surveys and studying reconstruction.

79 ASTRONOMY AND ASTROPHYSICS↗

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗