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DOE OSTI2023

Evaluating Software Tools for Lipid Identification from Ion Mobility Spectrometry–Mass Spectrometry Lipidomics Data

The unambiguous identification of lipids is a critical component of lipidomics studies and greatly impacts the interpretation and significance of analyses as well as the ultimate biological understandings derived from measurements. The level of structural detail that is available for lipid identifications is largely determined by the analytical platform being used. Mass spectrometry (MS) coupled with liquid chromatography (LC) is the predominant combination of analytical techniques used for lipidomics studies, and these methods can provide fairly detailed lipid identification. More recently, ion mobility spectrometry (IMS) has begun to see greater adoption in lipidomics studies thanks to the additional dimension of separation that it provides and the added structural information that can support lipid identification. At present, relatively few software tools are available for IMS-MS lipidomics data analysis, which reflects the still limited adoption of IMS as well as the limited software support. This fact is even more pronounced for isomer identifications, such as the determination of double bond positions or integration with MS-based imaging. In this review, we survey the landscape of software tools that are available for the analysis of IMS-MS-based lipidomics data and we evaluate lipid identifications produced by these tools using open-access data sourced from the peer-reviewed lipidomics literature.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1975

An optimum organizational structure for a large earth-orbiting multidisciplinary space base

An optimum hypothetical organizational structure was studied for a large earth-orbiting, multidisciplinary research and applications space base manned by a crew of technologists. Because such a facility does not presently exist, in situ empirical testing was not possible. Study activity was, therefore, concerned with the identification of a desired organizational structural model rather than with the empirical testing of the model. The essential finding of this research was that a four-level project type total matrix model will optimize the efficiency and effectiveness of space base technologists.

Ragusa, J. M.↗

NASA NTRS1973

An optimum organizational structure for a large earth-orbiting multidisciplinary Space Base

The purpose of this exploratory study was to identify an optimum hypothetical organizational structure for a large earth-orbiting multidisciplinary research and applications (R&A) Space Base manned by a mixed crew of technologists. Since such a facility does not presently exist, in situ empirical testing was not possible. Study activity was, therefore, concerned with the identification of a desired organizational structural model rather than the empirical testing of it. The essential finding of this research was that a four-level project type 'total matrix' model will optimize the efficiency and effectiveness of Space Base technologists.

Ragusa, J. M.↗

NASA NTRS1978

A methodology for selecting optimum organizations for space communities

This paper suggests that a methodology exists for selecting optimum organizations for future space communities of various sizes and purposes. Results of an exploratory study to identify an optimum hypothetical organizational structure for a large earth-orbiting multidisciplinary research and applications (R&A) Space Base manned by a mixed crew of technologists are presented. Since such a facility does not presently exist, in situ empirical testing was not possible. Study activity was, therefore, concerned with the identification of a desired organizational structural model rather than the empirical testing of it. The principal finding of this research was that a four-level project type 'total matrix' model will optimize the effectiveness of Space Base technologists. An overall conclusion which can be reached from the research is that application of this methodology, or portions of it, may provide planning insights for the formal organizations which will be needed during the Space Industrialization Age.

Ragusa, J. M.↗

NASA NTRS1993

Dynamic tests on the NASA Langley CSI evolutionary model

A modal analysis study, representing one of the anticipated 'Cooperative Spacecraft Structural Dynamics Experiments on the NASA Langley CSI Evolutionary Model', was carried out as a sub-task under the NASA/DLR collaboration in dynamics and control of large space systems. The CSI evolutionary testbed (CEM) is designed for the development of Controls-Structures Interaction (CSI) technology to improve space science platform pointing. For orbiting space structures like large flexible trusses, new identification challenges arise due to their specific dynamic characteristics (low frequencies and high modal density) on the one hand, and the limited possibilities of exciting such structures and measuring their responses on orbit on the other. The main objective was to investigate the modal identification potential of several different types of forcing functions that could possibly be realized with on-board excitation equipment using a minimum number of exciter locations as well as response locations. These locations were defined in an analytical test prediction process used to study the implications of measuring and analyzing the responses thus produced. It turned out that broadband excitation is needed for a general modal survey, but if only certain modes are of particular interest, combinations of exponentially decaying sine functions provide favorable excitation conditions as they allow to concentrate the available energy on the modes being of special interest. From a practical point-of-view structural nonlinearities as well as noisy measurements make the analysis more difficult, especially in the low frequency range and when the modes are closely spaced.

Troidl, H.↗

NASA NTRS1987

Efficient placement of structural dynamics sensors on the space station

System identification of the space station dynamic model will require flight data from a finite number of judiciously placed sensors on it. The placement of structural dynamics sensors on the space station is a particularly challenging problem because the station will not be deployed in a single mission. Given that the build-up sequence and the final configuration for the space station are currently undetermined, a procedure for sensor placement was developed using the assembly flights 1 to 7 of the rephased dual keel space station as an example. The procedure presented approaches the problem of placing the sensors from an engineering, as opposed to a mathematical, point of view. In addition to locating a finite number of sensors, the procedure addresses the issues of unobserved structural modes, dominant structural modes, and the trade-offs involved in sensor placement for space station. This procedure for sensor placement will be applied to revised, and potentially more detailed, finite element models of the space station configuration and assembly sequence.

Lepanto, Janet A.↗

NASA NTRS1988

Effects of model deficiencies on parameter estimation

Reliable structural dynamic models will be required as a basis for deriving the reduced-order plant models used in control systems for large space structures. Ground vibration testing and model verification will play an important role in the development of these models; however, fundamental differences between the space environment and earth environment, as well as variations in structural properties due to as-built conditions, will make on-orbit identification essential. The efficiency, and perhaps even the success, of on-orbit identification will depend on having a valid model of the structure. It is envisioned that the identification process will primarily involve parametric methods. Given a correct model, a variety of estimation algorithms may be used to estimate parameter values. This paper explores the effects of modeling errors and model deficiencies on parameter estimation by reviewing previous case histories. The effects depend at least to some extent on the estimation algorithm being used. Bayesian estimation was used in the case histories presented here. It is therefore conceivable that the behavior of an estimation algorithm might be useful in detecting and possibly even diagnosing deficiencies. In practice, the task is complicated by the presence of systematic errors in experimental procedures and data processing and in the use of the estimation procedures themselves.

Hasselman, T. K.↗

NASA NTRS2024

Piezoelectric impedance-based high-accuracy damage identification using sparsity conscious multi-objective optimization inverse analysis

Two elements are essential in structural health monitoring utilizing dynamic responses: response measurement with high-frequency contents, i.e., small characteristic wavelengths, that can adequately reflect damage features, and effective inverse identification analysis that is however oftentimes under-determined. The advancement of smart structure integration has led to active interrogation through frequency-sweeping piezoelectric impedance measurement at high frequency range. In this research we develop a multi-objective optimization formulation for the identification of damage location and severity utilizing piezoelectric impedance. While one optimization objective is to match the response measurement with finite element model prediction in the damage parametric space, the other is the number of locations of damage, i.e., the sparsity of damage index as the solution vector, since damage usually occurs within a small number of locations. This multi-objective formulation fits well the under-determined nature of damage identification, as it naturally provides multiple solutions as basis for further elucidation. The challenge remaining is how to find a small solution set that can include the actual damage scenario. Here we develop a novel inverse identification framework utilizing the intelligent swarm optimizer which possesses flexibility for enhancement. We first embed a sparsity enforcement process into the population generation of the optimizer, which yields a solution repository intrinsically possessing sparsity. We then apply reinforcement learning so the agents can adaptively opt for local strategies with the aim of enriching the searching patterns to diversify the solutions. Through the incorporation of a Q-table, searching toward more promising directions will be rewarded. Our case analyses employing experimental data indicate that this sparsity-conscious multi-objective particle swarm optimization technique can lead to a small solution set which generally encompasses the true damage scenario. This effectively solves the structural damage identification problem with piezoelectric impedance measurement.

Yang Zhang↗

DOE OSTI2026

DECADE+ DES Y3 Weak Lensing Mass Map: A 13,000 deg $\^{} 2$ View of Cosmic Structure from 270 Million Galaxies

We present the largest galaxy weak lensing mass map of the late-time Universe, reconstructed from 270 million galaxies in the DECADE and DES Year 3 datasets, covering 13,000 square degrees. We validate the map through systematic tests against observational conditions (depth, seeing, etc.), finding the map is statistically consistent with no contamination. The large area covered by the mass map makes it a well-suited tool for cosmological analyses, cross-correlation studies and the identification of large-scale structure features. We demonstrate its potential by detecting cosmic filaments directly from the mass map for the first time and validating them through their association with galaxy clusters selected using the Sunyaev-Zeldovich effect from Planck and ACT DR6.

Gatti, M.↗

DOE OSTI2025

DECADE+DES Y3 Weak Lensing Mass Map: A 13,000 deg$^2$ View of Cosmic Structure from 270 Million Galaxies

Gatti, M. [Chicago U., KICP] (ORCID:00000001613487↗

DOE OSTI2022

Design principles for site-selective hydroxylation by a Rieske oxygenase

Rieske oxygenases exploit the reactivity of iron to perform chemically challenging C–H bond functionalization reactions. Thus far, only a handful of Rieske oxygenases have been structurally characterized and remarkably little information exists regarding how these enzymes use a common architecture and set of metallocenters to facilitate a diverse range of reactions. Herein, we detail how two Rieske oxygenases SxtT and GxtA use different protein regions to influence the site-selectivity of their catalyzed monohydroxylation reactions. We present high resolution crystal structures of SxtT and GxtA with the native β-saxitoxinol and saxitoxin substrates bound in addition to a Xenon-pressurized structure of GxtA that reveals the location of a substrate access tunnel to the active site. Ultimately, this structural information allowed for the identification of six residues distributed between three regions of SxtT that together control the selectivity of the C–H hydroxylation event. Substitution of these residues produces a SxtT variant that is fully adapted to exhibit the non-native site-selectivity and substrate scope of GxtA. Importantly, we also found that these selectivity regions are conserved in other structurally characterized Rieske oxygenases, providing a framework for predictively repurposing and manipulating Rieske oxygenases as biocatalysts.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1990

NASA/MSFC Large Space Structures Ground Test Facility

The NASA/MFSC Large Space Structures Ground Test Facility (LSS GTF) is described in terms of the testing, evaluation, and implementation of control and system identification techniques for typical large space structures. The GTF comprises Control, Astrophysics, and Structures Experiment in Space (CASES) GTF which is being developed and the operational Single Structure Control (SSC) laboratory (an LSS flexible beam suspended vertically with sensor and actuator systems, a real-time computer system, a disturbance system, and an optical pointing system). The configuration of the laboratory and the systems used are set forth in terms of monitoring simulated disturbances. The Shuttle-based CASES experiment involves a 105-foot boom as part of an X-ray experiment, and the control of this structure will be tested at the CASES GTF. The actuation, measurement, sensor, and computer systems are described, and the configuration of the GTF is given.

Jones, Victoria L.↗

NASA NTRS1988

Some test/analysis issues for the space station structural characterization experiment

The Space Station Structural Characterization Experiment (SSSCE) 1,2 is an early space flight experiment that uses the space station as a generic structure to study the dynamic characteristics of Large Space Structures (LSS). On-orbit modal testing will be conducted to determine natural frequencies, mode shapes and damping of dominant structural modes of the space structure assembly. This experiment will utimately support the development of system identification and analytical modeling techniques for Large Space Structures. In order to ensure the success of SSSCE (in-space validation of modeling techniques for LSS), adequate measurement and instrumentation requirements have to be established during the experiment-definition study. Among the issues affecting these requirements, spatial and modal coverages of the modal test data are of particular interest. Topics such as total number of sensors, type of measurements (translation and rotation), optimal sensor locations (measurement degrees-of-freedom), selection of target modes, effects of modal superposition and truncation, separation of global and local modes, etc., are all a fundamental importance and must be investigated.

Chou, Chaur-Ming↗

NASA NTRS1991

Frequency weighted system identification and linear quadratic controller design

Application of filters for frequency weighting of Markov parameters (pulse response functions) is described in relation to system/observer identification. The time domain identification approach recovers a model which has a pulse response weighted according to frequency. The identified model is composed of the original system and filters. The augmented system is in a form which can be used directly for frequency weighted linear quadratic controller design. Data from either single or multiple experiments can be used to recover the Markov parameters. Measured acceleration signals from a truss structure are used for system identification and the model obtained is used for frequency weighted controller design. The procedure makes the identification and controler design complementary problems.

Horta, Lucas G.↗

NASA NTRS1983

Research on the control of large space structures

The research effort on the control of large space structures at the University of Houston has concentrated on the mathematical theory of finite-element models; identification of the mass, damping, and stiffness matrix; assignment of damping to structures; and decoupling of structure dynamics. The objective of the work has been and will continue to be the development of efficient numerical algorithms for analysis, control, and identification of large space structures. The major consideration in the development of the algorithms has been the large number of equations that must be handled by the algorithm as well as sensitivity of the algorithms to numerical errors.

Denman, E. D.↗

DOE OSTI2022

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↗

NASA NTRS1991

NASA/MSFC Large Space Structures Ground Test Facility

This paper describes the NASA/MSFC Large Space Structures Ground Test Facility (LSS GTF) which has been developed for the purpose of implementing, testing, and evaluating LSS control and system identification techniques on representative large space structures. The facility presently consists of two laboratories: the Single Structure Control (SSC) Laboratory, which has been operational since 1984, and the Controls and Structures Experiment in Space (CASES) GTF which is presently under development. Test results from several experiments in the SSC laboratory are presented. The results of component testing and boom modal tests are presented for the CASES facility.

Jones, Victoria L.↗

DOE OSTI2023

Method for simultaneous characterization and expansion of reference libraries for small molecule identification

A variational autoencoder (VAE) has been developed to learn a continuous numerical, or latent, representation of molecular structure to expand reference libraries for small molecule identification. The VAE has been extended to include a chemical property decoder, trained as a multitask network, to shape the latent representation such that it assembles according to desired chemical properties. The approach is unique in its application to metabolomics and small molecule identification, focused on properties that are obtained from experimental measurements (m/z, CCS) paired with its training paradigm, which involves a cascade of transfer learning iterations. First, molecular representation is learned from a large dataset of structures with m/z labels. Next, in silico property values are used to continue training. Finally, the network is further refined by being trained with the experimental data. The trained network is used to predict chemical properties directly from structure and generate candidate structures with desired chemical properties. The network is extensible to other training data and molecular representations, and for use with other analytical platforms, for both chemical property and feature prediction as well as molecular structure generation.

Colby, Sean M.↗