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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
NASA NTRS2000

Combinatorial Optimization of Heterogeneous Catalysts Used in the Growth of Carbon Nanotubes

Libraries of liquid-phase catalyst precursor solutions were printed onto iridium-coated silicon substrates and evaluated for their effectiveness in catalyzing the growth of multi-walled carbon nanotubes (MWNTs) by chemical vapor deposition (CVD). The catalyst precursor solutions were composed of inorganic salts and a removable tri-block copolymer (EO)20(PO)70(EO)20 (EO = ethylene oxide, PO = propylene oxide) structure-directing agent (SDA), dissolved in ethanol/methanol mixtures. Sample libraries were quickly assayed using scanning electron microscopy after CVD growth to identify active catalysts and CVD conditions. Composition libraries and focus libraries were then constructed around the active spots identified in the discovery libraries to understand how catalyst precursor composition affects the yield, density, and quality of the nanotubes. Successful implementation of combinatorial optimization methods in the development of highly active, carbon nanotube catalysts is demonstrated, as well as the identification of catalyst formulations that lead to varying densities and shapes of aligned nanotube towers.

Cassell, Alan M.↗
NASA NTRS2004

Book Out! An Inventory Story

The NASA Glenn Library is a science and engineering research library providing the most current books, journals, CD-ROM's and documents to support the study of aeronautics, space propulsion and power, communications technology, materials and structures and microgravity science. The GRC technical library also supports the research and development efforts of all scientists and engineers on site via full text electronic files, literature searching, technical reports, etc. As an intern in the NASA Glenn Library, I attempt to support these objectives through efficiently and effectively fulfilling the assignment that was given to me. The assignment that was relegated to me was to catalog National Advisory Committee for Aeronautics, NASA Technical Documents into NASA Galaxie. This process consists of holdings being added to existing Galaxie records, upgrades and editing done to the bibliographic records when needed, adding URL's into Galaxie when they were missing from the record. NASA ASAP and Digidoc was used to locate URL's of PDF's that were not in Galaxie. A spreadsheet of documents with no URL's were maintained. Also, a subject channel of web, fill-text, paid and free, journal and other subject specific pages were developed and expanded fiom current content of intranet pages. To expand upon the second half of my assignment, I was given the project of taking inventory of the library s book collection. I kept record of the books that were not accounted for on a master list I was given to work fiom and submitted them for correction and addition. I also made sure the books were placed in the appropriate order and made corrections to any discrepancies that existed between the master list and what was on the shelf. Upon completion of this assignment, I will have verified that 21,113 books were in the correct location, order and have the correct corresponding serial number and barcode. In conclusion, as of this date I have input around 750 documents into NASA Galaxie, inputting about half of the NASA Technical Documents into the system. The rest of my tenure in this program will consist of finishing the other half of the reports. In regard to the second assignment, I still have about three-quarters of the collection to record and correct.

Panait, Claudia M.↗
NASA NTRS2008

Generic Spacecraft Model for Real-Time Simulation

Generic Spacecraft is the name of an evolving library of software that provides for simulation of a generic spacecraft that can orbit the Earth and land on the Moon (and, eventually, on Mars). This library is incorporated into the Langley Standard Realtime Simulation in C++ (LaSRS++) software framework. The generic-spacecraft simulation serves as a test bed for modeling spacecraft dynamics, propulsion, control systems, guidance, and displays. The Generic Spacecraft library supplements the LaSRS++ framework with an interface that facilitates the connection of new models into the LaSRS++ simulation by eliminating what would otherwise be the necessity of writing additional C++ classes to record data from the models and code to display values on graphical user interfaces (GUIs): The library includes routines for integrating new models into the LaSRS++ framework, identifying model inputs and outputs with full descriptions and units identified, recording data, and automatically generating graphical user interfaces (GUIs). The library is designed to be used in a manner similar to that of LaSRS++ software components for simulating vehicles other than the generic spacecraft. The user specifies (1) a spacecraft and individual models to be constructed and (2) connections between individual model inputs and outputs.

Kenney, Patrick S.↗
NASA NTRS2017

Launch Control System Software Development System Automation Testing

The Spaceport Command and Control System (SCCS) is the National Aeronautics and Space Administration's (NASA) launch control system for the Orion capsule and Space Launch System, the next generation manned rocket currently in development. This system requires high quality testing that will measure and test the capabilities of the system. For the past two years, the Exploration and Operations Division at Kennedy Space Center (KSC) has assigned a group including interns and full-time engineers to develop automated tests to save the project time and money. The team worked on automating the testing process for the SCCS GUI that would use streamed simulated data from the testing servers to produce data, plots, statuses, etc. to the GUI. The software used to develop automated tests included an automated testing framework and an automation library. The automated testing framework has a tabular-style syntax, which means the functionality of a line of code must have the appropriate number of tabs for the line to function as intended. The header section contains either paths to custom resources or the names of libraries being used. The automation library contains functionality to automate anything that appears on a desired screen with the use of image recognition software to detect and control GUI components. The data section contains any data values strictly created for the current testing file. The body section holds the tests that are being run. The function section can include any number of functions that may be used by the current testing file or any other file that resources it. The resources and body section are required for all test files; the data and function sections can be left empty if the data values and functions being used are from a resourced library or another file. To help equip the automation team with better tools, the Project Lead of the Automated Testing Team, Jason Kapusta, assigned the task to install and train an optical character recognition (OCR) tool to Brandon Echols, a fellow intern, and I. The purpose of the OCR tool is to analyze an image and find the coordinates of any group of text. Some issues that arose while installing the OCR tool included the absence of certain libraries needed to train the tool and an outdated software version. We eventually resolved the issues and successfully installed the OCR tool. Training the tool required many images and different fonts and sizes, but in the end the tool learned to accurately decipher the text in the images and their coordinates. The OCR tool produced a file that contained significant metadata for each section of text, but only the text and coordinates of the text was required for our purpose. The team made a script to parse the information we wanted from the OCR file to a different file that would be used by automation functions within the automated framework. Since a majority of development and testing for the automated test cases for the GUI in question has been done using live simulated data on the workstations at the Launch Control Center (LCC), a large amount of progress has been made. As of this writing, about 60% of all of automated testing has been implemented. Additionally, the OCR tool will help make our automated tests more robust due to the tool's text recognition being highly scalable to different text fonts and text sizes. Soon we will have the whole test system automated, allowing for more full-time engineers working on development projects.

Automation↗
DOE OSTI2022

Investigation of the impact of difference between FRENDY and NJOY2016 on neutronics calculations

A nuclear data library is used as a starting input for all subsequent neutronics calculations. NJOY has been used worldwide as a nuclear data processing code to create cross section libraries for a long time. For the verification of NJOY method and for providing an alternative nuclear data processing tool, JAEA has been developed the new nuclear library processing code FRENDY. In this paper, nuclear calculations were performed using the ACE files and the multigroup libraries created by both FRENDY and NJOY, and the impacts on the neutronics characteristics due to nuclear data processing were investigated using those libraries. MCNP was used to compare the ACE files by calculating many benchmark problems including ICSBEP and it was confirmed that the k-eff values generally agree with each other within the range of statistical errors. The multigroup cross sections are verified by the BWR design codes LANCR/AETNA through calculation of a commercial BWR5 equilibrium core loaded with 9*9 fuels. It was confirmed that fuel assembly and core characteristics are consistent with each other. From the above investigations, it was confirmed that FRENDY can provide comparable continuous/multi-group neutron cross sections with NJOY. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Engineering regulatory networks for complex phenotypes in E. coli

Regulatory networks describe the hierarchical relationship between transcription factors, associated proteins, and their target genes. Regulatory networks respond to environmental and genetic perturbations by reprogramming cellular metabolism. Here we design, construct, and map a comprehensive regulatory network library containing 110,120 specific mutations in 82 regulators expected to perturb metabolism. We screen the library for different targeted phenotypes, and identify mutants that confer strong resistance to various inhibitors, and/or enhanced production of target compounds. These improvements are identified in a single round of selection, showing that the regulatory network library is universally applicable and is convenient and effective for engineering targeted phenotypes. The facile construction and mapping of the regulatory network library provides a path for developing a more detailed understanding of global regulation in E. coli , with potential for adaptation and use in less-understood organisms, expanding toolkits for future strain engineering, synthetic biology, and broader efforts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Co-design for Particle Applications at Exascale

Co-design across the Exascale Computing Project (ECP) has been critical for both enabling science applications and bringing disparate communities together. Developing and porting applications to the various high-performance computing (HPC) architectures on pre-exascale and exascale computers has been quite challenging due to the diversity of hardware features and software stacks. The Co-design Center for Particle Applications (CoPA) has developed and enhanced the Cabana and PROGRESS/BML libraries to facilitate the creation of new particle applications, make existing particle applications exascale capable, and allow teams to explore new capabilities. Particle methods from atomistic, mesoscale, continuum, through cosmological scales have been built with Cabana, along with new possibilities for application coupling. Similarly, the PROGRESS/BML library has enabled quantum particle applications with linear algebra solvers to use advanced hardware. Across these CoPA-developed libraries, the co-design abstraction layer combines performance portability with math library support to facilitate separation of concerns and directly support science runs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Coupling Subsurface and Above-Surface Models for Optimizing the Design of Borefields and District Heating and Cooling Systems

Accurate dynamic energy simulation is important for the design and sizing of district heating and cooling systems with geothermal heat exchange for seasonal energy storage. Current modeling approaches in building and district energy simulation tools typically consider heat conduction through the ground between boreholes without flowing groundwater. While detailed simulation tools for subsurface heat and mass transfer exist, these fall short in simulating above-surface energy systems. To support the design and operation of such systems, the study developed a coupled model including a software package for building and district energy simulation, and software for detailed heat and mass transfer in the subsurface. For the first, it uses the open-source Modelica Buildings Library, which includes dynamic simulation models for building and district energy and control systems. For the heat and mass transfer in the soil, it uses the TOUGH simulator. The TOUGH family of codes can model heat and multi-phase, multi-component mass transport for a variety of fluid systems, as well as chemical reactions, in fractured porous media. The study validated the coupled modeling approach by comparing the simulation results with one from the g-function based ground response model. It then looked into effects when the water table and the regional groundwater flow are considered in the ground, from the perspective of heat exchange between borehole and ground, and the electrical consumption of the district heating and cooling systems. To access the simulation models, please find the links in the submission: -- For coupled approach validation: see model Buildings.Fluid.Geothermal.Borefields.Examples.BorefieldsWithTough and Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from the "Modelica Building Library" resource, branch issue1495_tough_interface, commit a2667c0. -- For the study of the effect of water table: see model Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO, commit 760de49. -- For the study of the effect of regional groundwater flow: see Buildings.Examples.DistrictReservoirNetworks.Examples.Reservoir3Variable_TOUGH from he "Modelica Building Library" resource, branch issue1495_tough_interface_moreIO_3D, commit c2a2d2a. The coupling interface script "GrounResponse.py" can be found from the above links in the folder Buildings/Resources/Python-Sources. Also, the needed files for TOUGH simulation are in the folder Buildings/Resources/Python-Sources/ToughFiles that can be accessed through the above links. A brief description of these files is given below; detailed specifications for the first three files may be found in the TOUGH3 Users Guide (Jung et al., 2018) https://tough.lbl.gov/documentation/tough-manuals/. (1) INCON - initial conditions for each grid block (2) INFILE - main input file with material properties and control parameters (3) MESH - description of the computational grid (4) readsave - Modelica/TOUGH interface program: read the final output of TOUGH simulation after TOUGH time step and prepare for transfer to Modelica for next Modelica time step (5) readsave.inp - input parameters for program readsave (6) writeincon - Modelica/TOUGH interface program: write the output of Modelica after Modelica time step and prepare for transfer to TOUGH as initial conditions for the next TOUGH step (7) writeincon.inp - input parameters for program writeincon

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Improved Microbial Community Characterization of 16S rRNA via Metagenome Hybridization Capture Enrichment

Environmental microbial diversity is often investigated from a molecular perspective using 16S ribosomal RNA (rRNA) gene amplicons and shotgun metagenomics. While amplicon methods are fast, low-cost, and have curated reference databases, they can suffer from amplification bias and are limited in genomic scope. In contrast, shotgun metagenomic methods sample more genomic regions with fewer sequence acquisition biases, but are much more expensive (even with moderate sequencing depth) and computationally challenging. Here, we develop a set of 16S rRNA sequence capture baits that offer a potential middle ground with the advantages from both approaches for investigating microbial communities. These baits cover the diversity of all 16S rRNA sequences available in the Greengenes (v. 13.5) database, with no sequence having <78% sequence identity to at least one bait for all segments of 16S. The use of our baits provide comparable results to 16S amplicon libraries and shotgun metagenomic libraries when assigning taxonomic units from 16S sequences within the metagenomic reads. We demonstrate that 16S rRNA capture baits can be used on a range of microbial samples (i.e., mock communities and rodent fecal samples) to increase the proportion of 16S rRNA sequences (average > 400-fold) and decrease analysis time to obtain consistent community assessments. Furthermore, our study reveals that bioinformatic methods used to analyze sequencing data may have a greater influence on estimates of community composition than library preparation method used, likely due in part to the extent and curation of the reference databases considered. Thus, enriching existing aliquots of shotgun metagenomic libraries and obtaining modest numbers of reads from them offers an efficient orthogonal method for assessment of bacterial community composition.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Abstract]

Historically, the free gas approximation has been used to treat the thermal scattering of neutrons with energies below a few electron-volts (eV) in unevaluated materials. However, this method inadequately reproduces neutron scattering at these energies. Until recently, only a limited number of materials had available thermal scattering law (TSL) files/libraries in the ENDF nuclear data libraries in this energy range. With advancements in atomistic modeling techniques, such as molecular dynamics, ab-initio molecular dynamics, and density functional theory, TSL libraries have become available for many more materials. This is particularly relevant due to the rising interest in several advanced reactor systems that require novel moderator and reflector materials. While quasi-integral and integral benchmarks have been designed to validate historically important moderator materials (such as light water and polyethylene), there is currently a lack of standard validation methods for TSLs, especially when multiple conflicting TSLs exist. To address this issue, the Oak Ridge National Lab Nuclear Data group has been working on utilizing inelastic neutron scattering (INS) measurements combined with transmission (i.e., total cross section) measurements to evaluate and validate TSLs for different materials. We plan to demonstrate how this method has worked on materials such as polyethylene, lucite, and polystyrene. In addition, we will compare the newly created libraries to ENDF libraries for these materials and explain why integral benchmarks should not be used for validation when multiple TSLs exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

PyCCE: A python package for custer correlation expansion simulations of spin qubit dynamics.

PyCCE, an open-source Python library for simulating the dynamics of spin qubits in a spin bath, is presented using the cluster-correlation expansion (CCE) method. PyCCE includes modules to generate realistic spin baths, employing coupling parameters computed from first principles with electronic structure codes, and enables the user to run simulations with either the conventional or generalized CCE method. Three use cases of the Python library are illustrated: the calculation of the Hahn-echo coherence time of the nitrogen-vacancy in diamond; the calculation of the coherence time of the basal divacancy in silicon carbide at avoided crossings; and the calculation for magnetic field orientation-dependent dynamics of a shallow donor in silicon. The complete documentation, downloadable tutorials, and installation instructions are available at https://pycce.readthedocs.io/en/latest/.

coherence↗
DOE OSTI2023

Studying performance portability of LAMMPS across diverse GPU-based platforms

The molecular dynamics simulation software, LAMMPS, utilizes the Kokkos acceleration library to port computation to a diverse set of architectures including those based on GPU accelerators. In addition to Kokkos, LAMMPS contains a vast code base that leverages the CUDA application programming interface using library functions such as cuFFT, CUDA's fast-fourier transform (FFT) library, and, more recently, also support for AMD's Heterogeneous Interface for Portability (HIP) that is rapidly growing. While preparing LAMMPS tests for the AMD GPU-based test system precursors to Frontier, we investigated several strategies for accelerating LAMMPS on AMD GPUs, using the AMD Instinct MI100 and MI250X. In this work, we integrated the HIP FFT library, hipFFT, into the particle-particle particle-mesh (PPPM) long-range solver, which allowed the porting of PPPM calculations to the GPUs. Kokkos behavior on the MI100 and MI250X was also investigated through the package kokkos command of LAMMPS, targeting communication, memory usage, and particle grid decomposition. The Tersoff, Reax, Lennard-Jones (LJ), EAM, Granular, and PPPM potentials were investigated in this effort, and results from these experiments are provided. In conclusion, the selected potentials were run on Spock (AMD Instinct MI100), Crusher (AMD Instinct MI250X), AFW HPC11 (NVIDIA A100) and Summit (NVIDIA V100), for comparison. Operational roofline models were constructed and analyzed for the Tersoff, Reax, and Lennard–Jones potentials on Crusher and Summit.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

High-Throughput Microstructural Characterization and Process Correlation Using Automated Electron Backscatter Diffraction

The need to optimize the processing conditions of additively manufactured (AM) metals and alloys has driven advances in throughput capabilities for material property measurements such as tensile strength or hardness. High-throughput (HT) characterization of AM metal microstructure has fallen significantly behind the pace of property measurements due to intrinsic bottlenecks associated with the artisan and labor-intensive preparation methods required to produce highly polished surfaces. This inequality in data throughput has led to a reliance on heuristics to connect process to structure or structure to properties for AM structural materials. In this study, we show a transformative approach to achieve laser powder bed fusion (LPBF) printing, HT preparation using dry electropolishing and HT electron backscatter diffraction (EBSD). This approach was used to construct a library of > 600 experimental EBSD sample sets spanning a diverse range of LPBF process conditions for AM Kovar. This vast library is far more expansive in parameter space than most state-of-the-art studies, yet it required only approximately 10 labor hours to acquire. Build geometries, surface preparation methods, and microscopy details, as well as the entire library of >600 EBSD data sets over the two sample design versions, have been shared with intent for the materials community to leverage the data and further advance the approach. Using this library, we investigated process–structure relationships and uncovered an unexpected, strong dependence of microstructure on location within the build, when varied, using otherwise identical laser parameters.

Characterization and Analytical Technique↗
DOE OSTI2021

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various density functional theory packages

We report Dynamical Mean Field Theory (DMFT) is a successful method to compute the electronic structure of strongly correlated materials, especially when it is combined with density functional theory (DFT). Here, we present an open-source computational package (and a library) combining DMFT with various DFT codes interfaced through the Wannier90 package. The correlated subspace is expanded as a linear combination of Wannier functions introduced in the DMFT approach as local orbitals. In particular, we provide a library mode for computing the DMFT density matrix. This library can be linked and then internally called from any DFT package, assuming that a set of localized orbitals can be generated in the correlated subspace. The existence of this library allows developers of other DFT codes to interface with our package and achieve the charge-self-consistency within DFT+DMFT loops. To test and check our implementation, we computed the density of states and the band structure of well-known solid-state correlated materials, namely LaNiO, SrVO, and NiO. The obtained results are compared to those obtained from other DFT+DMFT implementations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Optimal checkpointing for adjoint multistage time-stepping schemes

Here, we consider checkpointing strategies that minimize the number of recomputations needed when performing discrete adjoint computations using multistage time-stepping schemes that require computing several substeps within one complete time step. Specifically, we propose two algorithms that can generate optimal checkpoint-ing schedules under weak assumptions. The first is an extension of the seminal Revolve algorithm adapted to multistage schemes. The second algorithm, named CAMS, is developed based on dynamic programming, and it requires the least number of recomputations when compared with other algorithms. The CAMS algorithm is made publicly available in a library with bindings to C and Python. Numerical results show that the proposed algorithms can deliver up to two times the speedup compared with that of classical Revolve. Moreover, we discuss the utilization of the CAMS library in mature scientific computing libraries and demonstrate the ease of using it in an adjoint workflow. The proposed algorithms have been adopted by the PETSc TSAdjoint library. Their performance has been demonstrated with a large-scale PDE-constrained optimization problem on a leadership-class supercomputer. This work is a significant extension of the authors' conference paper.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Impact of recent ENDF nuclear data update, high initial enrichment and high burnup fuel on critical experiments applicability determination via the integral index c k for burnup credit validation

In 2012, NUREG/CR-7109 reported on the validation of burnup credit calculations involving major and minor actinides and major fission products which was investigated for pressurized and boiling water reactor (PWR and BWR) fuel enrichments up to 5 wt% 235 U and assembly-average burnups up to 60 GWd/MTU. Recently, there has been interest in increasing the maximum enrichment used in PWR fuel as high as 8 wt% 235 U and correspondingly increasing the maximum assembly-average burnups to approximately 75 GWd/MTU. These proposed increases in enrichment and burnup necessitate reinvestigation of the validation basis for k eff calculations for this expanded application space. Additionally, the 2012 study was performed by using the Evaluated Nuclear Data File (ENDF)/B-VII.0 nuclear data with the SCALE 6 covariance library, and the effects of using the newly released ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data and covariance libraries should be evaluated. In this work, published in NUREG/CR-7309 in 2025, the validation assessment was performed consistently with NUREG/CR-7109: modeling irradiated fuel assemblies in the Generic Burnup Credit (GBC)-32 cask defined in NUREG/CR-6747. The TSUNAMI-3D sequence was used to generate sensitivity data for the application model, and the data were compared with sensitivity data from select benchmark models. The integral parameter c k is the metric of similarity used in this study and is consistent with NUREG/CR-7109, where a c k value in excess of 0.8 indicates sufficient similarity for use in validation. A new set of benchmark experiments with sensitivity data has been assembled for this effort. The number of experiments with available sensitivity data is now 2,104, compared to 474 in NUREG/CR-7109. This increase was facilitated by the efforts of the Nuclear Energy Agency to generate sensitivity data for a majority of the experiments in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook to supplement the data available in the Oak Ridge National Laboratory (ORNL) Verified, Archived Library of Inputs and Data (VALID). The complete set of benchmarks considered here includes experiments for low-enriched uranium (LEU), intermediate enriched uranium (IEU), and a mixture of uranium and plutonium (MIX) from the ICSBEP Handbook and VALID, as well as ORNL models of the Haut Taux de Combustion (HTC) experiments and other potentially relevant models not included in VALID. The updated similarity study shows that none of the extended burnup and higher enrichment combinations considered show a significant decrease in the number of potentially applicable experiments, meaning sufficient critical experiments exist for the validation of BUC criticality safety calculations, with initial enrichments up to 8 wt% 235 U and burnups up to 80 GWd/MTU. Additionally, both the ENDF/B-VII.1 and ENDF/B-VIII.0 nuclear data libraries can be used for validation since the number of critical experiments applicable for validation increases for most cases with the most recent nuclear data compared to the previous one. As in previous BUC validation studies, the French HTC experiments are the most similar in a majority of the application cases studied, especially from representative discharge burnups ranging from 40 to 80 GWd/MTU. In conclusion, these results match the conclusions presented in NUREG/CR-7109 regarding validation of the primary actinides in BUC analyses.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Improved Characterization of Soil Organic Matter by Integrating FT-ICR MS, Liquid Chromatography Tandem Mass Spectrometry, and Molecular Networking: A Case Study of Root Litter Decay under Drought Conditions

Understanding of how soil organic matter (SOM) chemistry is altered in a changing climate has advanced considerably; however, most SOM components remain unidentified, impeding the ability to characterize a major fraction of organic matter and predict what types of molecules, and from which sources, will persist in soil. Here we present a novel approach to better characterize SOM extracts by integrating information from three types of analyses, and we deploy this method to characterize decaying root-detritus soil microcosms subjected to either drought or normal conditions. To observe broad differences in composition, we employed direct infusion Fourier-transform ion cyclotron resonance mass spectrometry (DI-FT-ICR MS). We complemented this with liquid chromatography tandem mass spectrometry (LC-MS/MS) to identify components by library matching. Since libraries contain only a small fraction of SOM components, we also used fragment spectral cosine similarity scores to relate unknowns and library matches through molecular networks. This integrated approach allowed us to corroborate DI-FT-ICR MS molecular formulas using library matches, which included fungal metabolites and related polyphenolic compounds. We also inferred structures of unknowns from molecular networks and improved LC-MS/MS annotation rates from ~5 to 35% by considering DI-FT-ICR MS molecular formula assignments. Under drought conditions, we found greater relative amounts of lignin-like vs condensed aromatic polyphenol formulas and lower average nominal oxidation state of carbon, suggesting reduced decomposition of SOM and/or microbes under stress. Our integrated approach provides a framework for enhanced annotation of SOM components that is more comprehensive than performing individual data analyses in parallel.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quantum Chemistry Calculations for Metabolomics

A primary goal of metabolomics and exposomics studies is to fully characterize the small molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small molecules in complex samples are not readily identifiable due to the immense structural and chemical diversi-ty present within the metabolome and exposome. Current gold-standard identification methods rely on reference libraries built using authentic chemical materials (“standards”), which are not available for most molecules. Computational quantum chemis-try methods, which can be used to calculate chemical properties that are then measured by analytical platforms, offer an alter-native route for building reference libraries, i.e., in silico libraries for “standards-free” identification. In this review, we cover the major roadblocks currently facing metabolomics and discuss applications where quantum chemistry calculations offer a solu-tion. Several successful examples for nuclear magnetic resonance spectroscopy, ion mobility spectrometry, infrared spectros-copy, and mass spectrometry methods are reviewed. Finally, we consider current best practices, sources of error, and provide an outlook for quantum chemistry calculations in metabolomics and exposomics studies. We expect this review will inspire researchers in the field of small molecule identification to accelerate adoption of in silico methods for generation of reference libraries and to add quantum chemistry calculations as another tool at their disposal to characterize complex samples.

Metabolism↗