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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 73 records · Page 4

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

metabCombiner 2.0: Disparate Multi-Dataset Feature Alignment for LC-MS Metabolomics

Liquid chromatography–high-resolution mass spectrometry (LC-HRMS), as applied to untargeted metabolomics, enables the simultaneous detection of thousands of small molecules, generating complex datasets. Alignment is a crucial step in data processing pipelines, whereby LC-MS features derived from common ions are assembled into a unified matrix amenable to further analysis. Variability in the analytical factors that influence liquid chromatography separations complicates data alignment. This is prominent when aligning data acquired in different laboratories, generated using non-identical instruments, or between batches from large-scale studies. Previously, we developed metabCombiner for aligning disparately acquired LC-MS metabolomics datasets. Here, we report significant upgrades to metabCombiner that enable the stepwise alignment of multiple untargeted LC-MS metabolomics datasets, facilitating inter-laboratory reproducibility studies. To accomplish this, a “primary” feature list is used as a template for matching compounds in “target” feature lists. We demonstrate this workflow by aligning four lipidomics datasets from core laboratories generated using each institution’s in-house LC-MS instrumentation and methods. We also introduce batchCombine, an application of the metabCombiner framework for aligning experiments composed of multiple batches. metabCombiner is available as an R package on Github and Bioconductor, along with a new online version implemented as an R Shiny App.

97 MATHEMATICS AND COMPUTING↗

EWB: The Environment WorkBench Version 4.0

The Environment WorkBench EWB is a desktop integrated analysis tool for studying a spacecraft's interactions with its environment. Over 100 environment and analysis models are integrated into the menu-based tool. EWB, which was developed for and under the guidance of the NASA Lewis Research Center, is built atop the Module Integrator and Rule-based Intelligent Analytic Database (MIRIAD) architecture. This allows every module in EWB to communicate information to other modules in a transparent manner from the user's point of view. It removes the tedious and error-prone steps of entering data by hand from one model to another. EWB runs under UNIX operating systems (SGI and SUN workstations) and under MS Windows (3.x, 95, and NT) operating systems. MIRIAD, the unique software that makes up the core of EWB, provides the flexibility to easily modify old models and incorporate new ones as user needs change. The MIRIAD approach separates the computer assisted engineering (CAE) tool into three distinct units: 1) A modern graphical user interface to present information; 2) A data dictionary interpreter to coordinate analysis; and 3) A database for storing system designs and analysis results. The user interface is externally programmable through ASCII data files, which contain the location and type of information to be displayed on the screen. This approach provides great flexibility in tailoring the look and feel of the code to individual user needs. MIRIADbased applications, such as EWB, have utilities for viewing tabulated parametric study data, XY line plots, contour plots, and three-dimensional plots of contour data and system geometries. In addition, a Monte Carlo facility is provided to allow statistical assessments (including uncertainties) in models or data.

Source record↗

MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry

Modern mass spectrometry-based workflows employing hybrid instrumentation and orthogonal separations collect multidimensional data, potentially allowing deeper understanding in omics studies through adoption of artificial intelligence methods. However, the large volume of these rich data challenges existing data storage and access technologies, therefore precluding informatics advancements. Here we present MZA™ (pronounced m-za), the mass-to-charge (m/z) generic data storage and access tool designed to facilitate software development and artificial intelligence research in multidimensional mass spectrometry measurements. Composed by a data conversion tool and a simple file structure based on the HDF5 format, MZA provides easy, cross-platform and efficient programmatic access to raw MS-data, enabling fast development of new tools in data science programming languages such as Python and R. The software executable and example Python and R scripts are freely available at https://github.com/PNNL-m-q/mza.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fusion RF Modeling Machine Learning (FusionML_RF) v1.0

FusionML_RF consists of multiple codes and trained machine learning (ML) models that perform low-cost output modeling from the Genray-CQL3D. Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. For example, completing a single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time. On the other hand, these ML models achieve ~ms of inference time with high accuracy across the input parameter space. This software collection consists of multiple components. (1) codes that use ML methods and precomputed Genray-CQL3D simulation output to build regression models that enable approximate computations of Genray-CLQ3D outputs from arbitrary but physically meaningful input parameters (surrogate modeling); (2) three trained models created by the team, using a database of 16,000+ GENRAY/CQL3D simulations, to study the performance of ML models for surrogate modeling; (3) codes that load the trained models and simulation data, and then compute mean squared error between the models' predictions and the ground truth of simulation output data. This collection is being made available in conjunction with a scientific publication about the work to promote reusability and provide an artifact of the scientific work.

Bai, Zhe↗

A demonstrative model of a lunar base simulation on a personal computer

The initial demonstration model of a lunar base simulation is described. This initial model was developed on the personal computer level to demonstrate feasibility and technique before proceeding to a larger computer-based model. Lotus Symphony Version 1.1 software was used to base the demonstration model on an personal computer with an MS-DOS operating system. The personal computer-based model determined the applicability of lunar base modeling techniques developed at an LSPI/NASA workshop. In addition, the personnal computer-based demonstration model defined a modeling structure that could be employed on a larger, more comprehensive VAX-based lunar base simulation. Refinement of this personal computer model and the development of a VAX-based model is planned in the near future.

Source record↗

Adapter Python IO (Adapter) v1.0

The Adapter Python IO software, in short Adapter or the Adapter software, encapsulates certain Python IO capabilities used for loading in and writing out data when performing analytical Python code runs. More specificcally, it provides a Python API to load data tables from various formats such as XLSX (MS Excel), CSV, and database, into Python code as Pandas DataFrames, as well as to write out tables into a database or CSV files. The Adapter software standardizes a way to point the code to one or multiple input files of one or multiple formats. Therefore, its main feature is the ability to convert data tables identified in one main and, optionally, one or more additional input files, into database tables and Pandas DataFrames for downstream usage in any compatible software. In addition to the loading capability, an instance of the Adapter IO object has the capability to write data out. If the write capability is invoked, all loaded tables are written as either a single database or a set of CSV files, or both, to a location specified in the dedicated input table.

Grahovac, Milica↗

Modelling dust transport in DIII-D with DTOKS-Upgrade

Comprehensive upgrades to the dust transport code Dust in TOKamaks (DTOKS) that extend the plasma-dust interaction model are presented and compared with recent measurements of dust transport in DIII-D. Simulations incorporating variation in physical properties of graphite dust with temperature and size in a stationary plasma background suggest a substantial decrease in lifetimes due principally to thermal expansion. The trajectories of 53 dust grains identified from analysis of visible camera data taken across two similar shots were used to measure the dust particle velocity distributions. Dust tracks terminated mostly at the outer divertor strike point having a mean observation time of 2.1 ± 0.4 ms. Stochastic modelling of 200 graphite dust particles in the DIII-D tokamak performed with DTOKS-U using plasma simulations generated by OEDGE found similar behaviour, with particles ablating rapidly after acquiring a positive charge in the region close to the outer strike point, creating an acute source of neutral carbon atoms. The simulated mean lifetime, 11 ± 2 ms, showed approximate agreement with experimental observation when corrected by accounting for dust visibility and ignoring the longest trajectories 1.5 ± 0.2 ms. Synthetic diagnostic data generated from coupling the results of DTOKS-U with the visualisation software Calcam offers a powerful new tool for validation of simulations and predictive calculations of dust dynamics.

Physics↗

The MERiT Onboard the CeREs: A Novel Instrument to Study Energetic Particles in the Earth's Radiation Belts

The Miniaturized Electron pRoton Telescope, MERiT, is a low‐mass, low‐power, compact instrument using an innovative combination of particle detectors, sensor electronics, and onboard processing. MERiT is flying on the Compact Radiation belt Explorer, CeREs, a 3U CubeSat launched into a low earth orbit of 500‐km altitude and inclination of 85° on 16 December 2018. The primary and secondary science goals of CeREs are to investigate electron microbursts and to study solar particles. MERiT comprises a stack of solid state detectors (SSD) behind space facing avalanche photo diodes (APDs) surrounded by W‐Al shielding to reduce side‐penetrating particle background. The APD‐SSD combination enables measurement of electrons from 5 to 200 keV and 1 to 8 MeV; protons from 200–400 keV and 7–100 MeV in differential channels with energy resolution ΔE/E≈30% for both electrons and protons. MERiT measures microbursts with a high time resolution ranging from 4 to 16 ms and solar particles with a cadence of 1 s. MERiT energy channels and cadences are software configurable via algorithms and lookup tables residing on a field‐programmable gate array. The lookup tables can be changed via ground commands. MERiT geometry factor is 31 sq.cm‐sr and optimized to measure microbursts with the instrument viewing the local zenith in orbit. MERiT enables investigation of dynamical processes of radiation belt electron energization and loss, solar electron and proton transport, and their access to the Earth's polar caps. We describe the MERiT sensor design, calibration, operational modes, data products, and science goals.

Kanekal, S. G.↗

LipidOz enables automated elucidation of lipid carbon–carbon double bond positions from ozone-induced dissociation mass spectrometry data

Lipids play essential roles in many biological processes and disease pathology, but unambiguous identification of lipids is complicated by the presence of multiple isomeric species differing by fatty acyl chain length, stereospecifically numbered (sn) position, and position/stereochemistry of double bonds. Conventional liquid chromatography-mass spectrometry (LC-MS/MS) analyses enable the determination of fatty acyl chain lengths (and in some cases sn position) and number of double bonds, but not carbon-carbon double bond positions. Ozone-induced dissociation (OzID) is a gas-phase oxidation reaction that produces characteristic fragments from lipids containing double bonds. OzID can be incorporated into ion mobility spectrometry (IMS)-MS instruments for the structural characterization of lipids, including additional isomer separation and confident assignment of double bond positions. The complexity and repetitive nature of OzID data analysis and lack of software tool support have limited the application of OzID for routine lipidomics studies. Here, we present an open-source Python tool, LipidOz, for the automated determination of lipid double bond positions from OzID-IMS-MS data, which employs a combination of traditional automation and deep learning approaches. Our results demonstrate the ability of LipidOz to robustly assign double bond positions for lipid standard mixtures and complex lipid extracts, enabling practical application of OzID for future lipidomics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Revisiting matrix-based inversion of scanning mobility particle sizer (SMPS) and humidified tandem differential mobility analyzer (HTDMA) data

Abstract. Tikhonov regularization is a tool for reducing noise amplification during data inversion. This work introduces RegularizationTools.jl, a general-purpose software package for applying Tikhonov regularization to data. The package implements well-established numerical algorithms and is suitable for systems of up to ∼ 1000 equations. Included is an abstraction to systematically categorize specific inversion configurations and their associated hyperparameters. A generic interface translates arbitrary linear forward models defined by a computer function into the corresponding design matrix. This obviates the need to explicitly write out and discretize the Fredholm integral equation, thus facilitating fast prototyping of new regularization schemes associated with measurement techniques. Example applications include the inversion involving data from scanning mobility particle sizers (SMPSs) and humidified tandem differential mobility analyzers (HTDMAs). Inversion of SMPS size distributions reported in this work builds upon the freely available software DifferentialMobilityAnalyzers.jl. The speed of inversion is improved by a factor of ∼ 200, now requiring between 2 and 5 ms per SMPS scan when using 120 size bins. Previously reported occasional failure to converge to a valid solution is reduced by switching from the L-curve method to generalized cross-validation as the metric to search for the optimal regularization parameter. Higher-order inversions resulting in smooth, denoised reconstructions of size distributions are now included in DifferentialMobilityAnalyzers.jl. This work also demonstrates that an SMPS-style matrix-based inversion can be applied to find the growth factor frequency distribution from raw HTDMA data while also accounting for multiply charged particles. The outcome of the aerosol-related inversion methods is showcased by inverting multi-week SMPS and HTDMA datasets from ground-based observations, including SMPS data obtained at Bodega Marine Laboratory during the CalWater 2/ACAPEX campaign and co-located SMPS and HTDMA data collected at the US Department of Energy observatory located at the Southern Great Plains site in Oklahoma, USA. Results show that the proposed approaches are suitable for unsupervised, nonparametric inversion of large-scale datasets as well as inversion in real time during data acquisition on low-cost reduced-instruction-set architectures used in single-board computers. The included software implementation of Tikhonov regularization is freely available, general, and domain-independent and thus can be applied to many other inverse problems arising in atmospheric measurement techniques and beyond.

54 ENVIRONMENTAL SCIENCES↗

Geoscience Laser Altimeter System: Characteristics and Performance of the Altimeter Receiver

The Geoscience Laser Altimeter System (GLAS) on board ICESat spacecraft measures the surface height (altimetry) via the time of flight of its 1064 nm laser pulse. The GLAS laser transmitter produces 6 ns wide pulses with 70 mJ energy at 1064 nm at a 40 Hz rate. The altimeter receiver consists of a telescope, aft optics, a silicon avalanche photodiode, and electronic amplifiers. The transmitted and echo pulse waveforms are digitized at 1 GHz rate. The laser pulse time of flight is determined on the ground from the two digitized pulse waveforms and their positions in the full waveform record (about 5.4 ms ong) by computing the pulse centroids or by curve fitting. The GLAS receiver algorithms in on board software selects the two waveform segments containing the transmitted and the echo pulses and sends them to ground. The probability of echo pulse detection and the accuracy of time of flight measurement depend on the received signal level, the background light within the receiver field of view, the inherent detector and amplifier noise, the quantization of the digitizer, and some times by cloud obscurations. A receiver model has been developed to calculate the probability of detection and accuracy of the altimeter measurements with these noise sources. From prelaunch testing, the minimum detectable echo pulse energy for 90% detection probability was about 0.1 fj/pulse onto the detector. Such a receiver sensitivity allows GLAS to measure the surface height through clouds with optical density less than 2. The echo pulse energy required to achieve 10 cm ranging accuracy was found to be about 3 times higher than the minimum detectable signal level. The smallest single shot range measurement error, which was determined by ranging to a fixed target with strong echo pulses and no background light, was 2 to 3cm. The maximum linear response echo pulse energy was 10 fJ/pulse for the strongest echo signals, assuming a Lambertian scattering snow surface, clear sky atmosphere transmission, and no pulse width spreading due to surface slopes. Results from the initial 38 days of GLAS operation on-orbit with Laser 1, showed the echo pulse energies varied, as expected, over a wide dynamic range due to the variability of atmosphere transmission and Earth surface characteristics. The receiver was able to reliably detect the ground surface echoes and measure time of flight under such dynamic conditions, except when there were dense clouds. When over Antarctica, the echo pulse energies were several times stronger than predicted. This suggests that the 1064 nm backscattering from the snow pack and ice-sheet &ce are not completely Lambertian but is somewhat peaked at opposit.ion. With Laser 1, the peak amplitude of the echo pulses from flat ice sheets under clear sky conditions exceeded the linear response range of the receiver, causing some pulse waveform distortion due to saturation. We have characterized the effects of receiver saturation on the time of flight, pulse width, and pulse energy measurements for flat surface by testing a night spare detector in the lab with simulated echo pulses. A data processing algorithm that minimizes the errors due to saturation for these measurements are described.

Sun, Xiao-Li↗

How to calculate the rate constants for nonradiative transitions between the M S components of spin multiplets?

Predicting the rates of spin-dependent processes characterized by nonradiative transitions between electronic states with different spin multiplicities is important for understanding the mechanisms of many photochemical and catalytic reactions. To calculate these rates, it is necessary to define the spin state representation and the couplings between these states that drives the interstate transitions. In this work, we describe three different approaches to calculating the spin-orbit coupling (SOC), transition probabilities, and rate constants between the MS components of the electronic states with different spin multiplicities. We implemented these approaches in our nonadiabatic statistical theory (NAST) software package, which predicts the transition probabilities and rate constants of spin-dependent processes using information obtained from electronic structure calculations. Here, we discuss the advantage and drawbacks of each approach and, as an example, calculate the rate constants for transitions between the spin states in the active site model of the protein rubredoxin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-Dimensional Heat Flux and Thermal Analysis of Angled Tungsten Samples on DIII-D

ITER-grade tungsten and dispersoid-strengthened tungsten samples with the top surface angled at ~15° towards the incident plasma flux were exposed to 9 H-mode discharges with edge-localized modes (ELMs) in the lower divertor of DIII-D tokamak using the Divertor Material Evaluation System (DiMES). Surface damage included cracking and flaking of material on the two samples farthest away from the plasma strike point, and significant melting of the two samples closest to the strike point. Heat flux and thermal analysis tools new to DIII-D have been applied to better understand this material response and to help optimize the exposure conditions for future experiments. SMITER field-line tracing simulations based on IRTV data and EFIT equilibria estimate an average inter-ELM perpendicular heat flux, 𝑞⊥,𝑖nter−𝐸LM , on the angled surfaces of 10.1 – 19.6 MW/m² for a majority of the 9 discharges, increasing to 15.6 – 24.5 MW/m² for the single, higher-power shot where samples melted. Fast camera data showed shallow intra-ELM melting and re-solidification, which transitioned to bulk inter-ELM melting with melt motion in the 𝐽⃗ 𝑥 𝐵⃗ direction. About 50% of the protruding volume of the most affected sample was displaced via melt-motion. SIERRA thermal modeling software was able to reproduce an onset time of melting consistent with fast camera data and final sample conditions, within < 200 ms. Maximum surface temperatures of 3122 K and 2787 K are estimated for the samples farthest away from the strike point, while the closest samples achieve melting at 4067 ms and 4750 ms into the ~5000 ms plasma exposure. A +10% increase in both the SMITER 𝑞⊥,𝑖nter−𝐸LM calculations and the estimated ELM heat loads 𝑞⊥, 𝐸LM was required to achieve this result, which is within the uncertainty of the diagnostic data but likely accounts for non-ideal geometry effects plus other physics uncertainties not included in this first iteration of modeling. This work provided valuable estimates of the 3D temperature evolution to help better understand the observed surface morphology and internal recrystallization of samples, which are discussed in detail in a complementary manuscript [1]. Benchmarking efforts with more diagnosed DIII-D experiments are underway to further refine the SMITER and SIERRA models for DiMES. Future use of these tools will enable researchers to precisely target heat flux exposure conditions in DIII-D to test, but not exceed, the thermomechanical limitations of novel plasma-facing materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

WA-Omic_LA.1.0 - Quantitative Lipidomics, Metabolomics, and Sequencing (16S/ITS) Publication Data DOI Package

Corresponding Data Publication: "Rapid remodeling of the soil lipidome in response to a drying-rewetting event." This study reveals specific changes in lipids and metabolites that are indicative of stress adaptation, substrate use, and cellular recovery during soil drying and subsequent rewetting. Drought induced nutrient limitation was reflected in the lipidome and polar metabalome, both of which rapidly shifted (within hours) upon rewet. Reduced nutrient access in dry soil caused the replacement of glycerophospholipids with phosphorus-free lipids and impeded resource-expensive osmolyte accumulation. Elevated levels of ceramides and lipids with long chain polyunsaturated fatty acids, in dry soil suggests that lipids play an important role in fungal drought tolerance. Increasing abundance of bacterial glycerophospholipids and triacylglycerols with fatty acids typical of bacteria and polar metabolites suggest metabolic recovery in representative bacteria once the environmental conditions are conducive for growth. These results underscore the importance of the soil lipidome as a robust indicator of microbial community responses, especially at the short time scales of cell-environment reactions. Data package contents reported here are the first version and contain pre- and post-processed data acquisition and subsequent downstream analysis files using various data source instrument method techniques and Mass Spectroscopy (MS) EMSL capabilities. This publication data package DOI is a comprehensive high-throughput multi-omics data lifecycle collection containing processed data method metadata. Support files include additional data download “Read Me” file containing data descriptor information and data source application ontologies (see data dictionary). Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. For increased data availability and interoperability, GC-MS/LC-MS mass spectrometry datasets (Thermo .raw ) were deposited at the MassIVE database repository under the related data accession MSV000086931 and can be accessed by using the API. Statistical data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location.

Amplicon sequencing 16S ITS LC-MS/MS lipidomics mu↗

WA-Omic_LA.1.0 - Quantitative Lipidomics, Metabolomics, and Sequencing (16S/ITS) Publication Data DOI Package

Corresponding Data Publication: "Rapid remodeling of the soil lipidome in response to a drying-rewetting event." This study reveals specific changes in lipids and metabolites that are indicative of stress adaptation, substrate use, and cellular recovery during soil drying and subsequent rewetting. Drought induced nutrient limitation was reflected in the lipidome and polar metabalome, both of which rapidly shifted (within hours) upon rewet. Reduced nutrient access in dry soil caused the replacement of glycerophospholipids with phosphorus-free lipids and impeded resource-expensive osmolyte accumulation. Elevated levels of ceramides and lipids with long chain polyunsaturated fatty acids, in dry soil suggests that lipids play an important role in fungal drought tolerance. Increasing abundance of bacterial glycerophospholipids and triacylglycerols with fatty acids typical of bacteria and polar metabolites suggest metabolic recovery in representative bacteria once the environmental conditions are conducive for growth. These results underscore the importance of the soil lipidome as a robust indicator of microbial community responses, especially at the short time scales of cell-environment reactions. Data package contents reported here are the first version and contain pre- and post-processed data acquisition and subsequent downstream analysis files using various data source instrument method techniques and Mass Spectroscopy (MS) EMSL capabilities. This publication data package DOI is a comprehensive high-throughput multi-omics data lifecycle collection containing processed data method metadata. Support files include additional data download “Read Me” file containing data descriptor information and data source application ontologies (see data dictionary). Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. For increased data availability and interoperability, GC-MS/LC-MS mass spectrometry datasets (Thermo .raw ) were deposited at the MassIVE database repository under the related data accession MSV000086931 and can be accessed by using the API. Statistical data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location.

Amplicon sequencing 16S ITS LC-MS/MS lipidomics mu↗

WA-Omic_LA.1.0 - Quantitative Lipidomics, Metabolomics, and Sequencing (16S/ITS) Publication Data DOI Package

Corresponding Data Publication: "Rapid remodeling of the soil lipidome in response to a drying-rewetting event." This study reveals specific changes in lipids and metabolites that are indicative of stress adaptation, substrate use, and cellular recovery during soil drying and subsequent rewetting. Drought induced nutrient limitation was reflected in the lipidome and polar metabalome, both of which rapidly shifted (within hours) upon rewet. Reduced nutrient access in dry soil caused the replacement of glycerophospholipids with phosphorus-free lipids and impeded resource-expensive osmolyte accumulation. Elevated levels of ceramides and lipids with long chain polyunsaturated fatty acids, in dry soil suggests that lipids play an important role in fungal drought tolerance. Increasing abundance of bacterial glycerophospholipids and triacylglycerols with fatty acids typical of bacteria and polar metabolites suggest metabolic recovery in representative bacteria once the environmental conditions are conducive for growth. These results underscore the importance of the soil lipidome as a robust indicator of microbial community responses, especially at the short time scales of cell-environment reactions. Data package contents reported here are the first version and contain pre- and post-processed data acquisition and subsequent downstream analysis files using various data source instrument method techniques and Mass Spectroscopy (MS) EMSL capabilities. This publication data package DOI is a comprehensive high-throughput multi-omics data lifecycle collection containing processed data method metadata. Support files include additional data download “Read Me” file containing data descriptor information and data source application ontologies (see data dictionary). Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. For increased data availability and interoperability, GC-MS/LC-MS mass spectrometry datasets (Thermo .raw ) were deposited at the MassIVE database repository under the related data accession MSV000086931 and can be accessed by using the API. Statistical data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location.

Amplicon sequencing 16S ITS LC-MS/MS lipidomics mu↗

The QDP/PLT user's guide

PLT is a high level plotting package. A Programmer can create a default plot suited for the data being displayed. At run times, users can then interact with the plot overriding any or all of these defaults. The user is also provided the capability to fit functions to the displayed data. This ability to display, interact with, and to fit the data make PLT a useful tool in the analysis of data. The Quick and Dandy Plotter (QDP) program will read ASCII text files that contain PLT commands and data. Thus, QDP provides and easy way to use the PLT software QPD files provide a convenient way to exchange data. The QPD/PLT software is written in standard FORTRAN 77 and has been ported to VAX VMS, SUN UNIX, IBM AIX, NeXT NextStep, and MS-DOS systems.

Tennant, Allyn F.↗