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the objective of this project is to develop science-based design and operation principles (as informed by TEA and LCA), which result in preprocessing units to operate predictably and reliably, and are capable of scalable performance.
The goal of gcxgclab is to provide a comprehensive program for preprocessing and analysis of two dimensional gas chromatography data. It is equipped with functions for baseline correction, smoothing, peak identification, peak alignment, identification of EICs, Mass Spectra, targeted analysis, compound identification with NIST and non-targeted analysis, plus plotting and data visualization.
The ability to improve the data quality of ion mobility–mass spectrometry (IM-MS) measurements is of great importance for enabling modular and efficient computational workflows and gaining better qualitative and quantitative insights from complex biological and environmental samples. We developed the PNNL PreProcessor, a standalone and user-friendly software housing various algorithmic implementations to generate new MS-files with enhanced signal quality and in the same instrument format. Different experimental approaches are supported for IM-MS based on Drift-Tube (DT) and Structures for Lossless Ion Manipulations (SLIM), including liquid chromatography (LC) and infusion analyses. The algorithms extend the dynamic range of the detection system, while reducing file sizes for faster and memory-efficient downstream processing. Specifically, multidimensional smoothing improves peak shapes of poorly defined low-abundance signals, and saturation repair reconstructs the intensity profile of high-abundance peaks from various analyte types. Further, other functionalities are data compression and interpolation, IM demultiplexing, noise filtering by low intensity threshold and spike removal, and exporting of acquisition metadata. Several advantages of the tool are illustrated, including an increase of 19.4% in lipid annotations and a two-times faster processing of LC-DT IM-MS data-independent acquisition spectra from a complex lipid extract of a standard human plasma sample. The software is freely available at https://omics.pnl.gov/software/pnnl-preprocessor.
Efficient separation of the plant cell wall polymers during lignocellulose processing has been historically challenging due to insolubility of the polymers and their propensity for recalcitrant reassembly. Methods, such as “lignin first” extraction techniques, have advanced efficient biomass use, but the molecular mechanisms for recalcitrance remain enigmatic. Here, we discuss how solid-state Nuclear Magnetic Resonance (NMR) approaches report on the 3D organization of cellulose, xylan, and lignin in the plant cell wall. Recent results illustrate that the organization of these polymers varies across biomass sources and sample preparation methods, with even minimal physical processing causing significant effects. These structural differences contribute to variable extraction efficiencies for bioproducts after downstream processing. We propose that solid-state NMR methods can be applied to follow biomass processing, providing an understanding of the polymer rearrangements that can lead to poor yields for the desired bioproducts. The utility of the technique is illustrated for mechanical processing using lab-scale vibratory ball milling of Sorghum bicolor .
No abstract available
The Hanford site is currently one of the largest and most expensive cleanup sites for hazardous, radioactive waste. Over 20% of the waste found at the Hanford site is in the form of a high activity sludge. The insoluble solids in the sludge will need to be concentrated prior to vitrification in the high-level waste (HLW) melter. This will minimize the amount of liquid that will be evaporated during the melting process and expedite the melter processing rate. One proposed option for concentrating the insoluble solids is gravity settling in the storage tanks. Metal oxide compounds containing aluminum and iron make up the majority of the insoluble solids in the sludge, therefore understanding the behavior of these compounds in various tank waste matrices can facilitate sludge pretreatment options. A study of non-radioactive slurry solutions containing Al(OH) 3 (gibbsite), AlO(OH) (boehmite), and Fe 2 O 3 (iron (III) oxide) was conducted to determine the time dependent interface behavior and settling rates of these compounds. Variations in solids loading and sodium concentration were evaluated to represent waste processing conditions and the results of these settling studies were compared with prior tank waste settling tests. Information gathered from these studies can be used to inform future decisions on sludge treatment processes of the insoluble solids processed at the Hanford site.
Here, this work develops a predictive density tool in Python, named Plutonium Nitrate Solutions (PuNS), to reduce bias and uncertainty in nuclear criticality safety calculations for plutonium nitrate systems. The Pitzer method and an empirical method were implemented into the PuNS tool to generate atom densities for use in MCNP6 material cards. These material cards are directly prepared into an MCNP6 input text file and are calculated based on customizable user inputs of plutonium content, nitric acid content, temperature, and plutonium isotope weight percentages. The PuNS tool is validated and verified against the International Criticality Safety Benchmark Evaluation Project Handbook experiments and is observed to predict densities within a root mean square error of 0.89% for the Pitzer method and 1.82% for the empirical method. These errors in density lead to up to 1569 pcm difference in MCNP6 calculated k eff for the Pitzer method and up to a 1751 pcm difference for the empirical method when compared to experimental benchmarks. Simultaneous work is also being performed at Los Alamos National Laboratory and the University of New Mexico to create a similar tool for plutonium chloride solutions, named Plutonium Chloride Solution, which aims to provide the accreditation of the chlorine absorption. These capabilities will not only provide more accurate models but also facilitate an improved understanding of solution systems and a potential relaxation in the conservatism of current aqueous plutonium processing criticality safety limits.
Not provided.
This report summarizes the results of a BETO workshop that invited stakeholders representing academia, industry, municipalities, and federal agencies involved in waste management, resource and energy recovery, waste utilization, and sustainability.
The purpose of this project is to continue developing and supporting tools to enhance software workflows for liquid chromatography (LC), mass spectrometry (MS) and ion mobility mass spectrometry (IM-MS)-based molecular characterization.
Poster presentation for DOE Vehicle Technologies Office Annual Merit Review (AMR) Meeting, June 2-5, 2025, Arlington, Virginia
We will develop structural mechanics models that capture the evolution of feedstock attributes during the Forest Concepts comminution process. Models will be validated by data provided by Forest Concepts and experiments performed by synergistic projects within the Feedstock Conversion Interface Consortium.
A rare opportunity to distinguish between internal and environmental effects on galaxy evolution is afforded by "SuperGroups," systems that are rich and massive, but include several comparably rich substructures, surrounded by filaments. We present here a multiwavelength photometric and spectroscopic study of the galaxy population in the SuperGroup Abell 1882 (A1882) at z = 0.139, combining new data from the MMT and Hectospec with archival results from the Galaxy And Mass Assembly survey, the Sloan Digital Sky Survey, the Nasa/IPAC Extragalactic Database, the Gemini Multi-Object Spectrograph, and the Galaxy Evolution Explorer. These provide spectroscopic classifications for 526 member galaxies, across wide ranges of local density and velocity dispersion. We identify three prominent filaments along which galaxies seem to be entering the SuperGroup (mostly in E–W directions). A1882 has a well-populated red sequence, containing most galaxies with stellar mass >10 10.5 M Sun , and a pronounced color–density relation even within its substructures. Thus, galaxy evolution responds to the external environment as strongly in these unrelaxed systems as we find in rich and relaxed clusters. From these data, local density remains the primary factor, with a secondary role for distance from the inferred center of the entire structure's potential well. The effects on star formation, as traced by optical and near-UV colors, depend on galaxy mass. We see changes in lower-mass galaxies (M < 10 10.5 M Sun ) at four times the virial radius of major substructures, while the more massive near-UV Green Valley galaxies show low levels of star formation within two virial radii. The suppression of star formation ("quenching") occurs in the infall regions of these structures even before the galaxies enter the denser group environment.
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Analog circuit for presenting fixed pulse output corresponding to each cardiac cycle of given electrocardiogram and highly unresponsive to noise interference
Minitrack data reduction procedures, with IBM 360 computer program description
A noncritical empirical detail-by-detail transformation of environmental information into flight display by purely physical methods characterizes the textured visual simulation as indiscernibly identical with the real scene. This method uses image storage, readout, image transformation, and graphic display to present a true color visual flight image to the pilot onboard aircraft in a purely electronic manner, employing analog-hybrid techniques.
There are no author-identified significant results in this report.