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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Chespa: Streamlining Expansive Chemical Space Evaluation of Molecular Sets

Thousands of chemical properties can be calculated for small molecules, which can be used to place the molecules within the context of a broader “chemical space.” These definitions vary based on compounds of interest and the goals for the given chemical space definition. Here, we introduce a customizable (i.e., modular) Python module, chespa, built to easily assess different chemical space definitions through cluster-ing of compounds in these spaces and visualize trends of these clusters. To demonstrate this, chespa currently streamlines prediction of vari-ous molecule descriptors (predicted chemical properties, molecular substructures, AI-based chemical space, and chemical class ontology) in order to test 6 different chemical space definitions. Furthermore, we investigated how these varying definitions trend with mass spectrometry (MS)-based observability, i.e., the ability of a molecule to be observed with MS (e.g., as a function of the molecule ionizability), using an example data set from the U.S. EPA's Non-Targeted Analysis Collaborative Trial (ENTACT), where blinded samples had been analyzed previously, providing 1,398 data points. Improved understanding of observability would offer many advantages in small molecule identifica-tion, such as (i) a priori selection of experimental conditions based on suspected sample composition, (ii) the ability to reduce the number of candidate structures during compound identification by removing those less likely to ionize, and, in turn, (iii) a reduced false discovery rate and increased confidence in identifications. Factors controlling observability are not fully understood, making prediction of this property non-trivial and a prime candidate for chemical space analysis. Chespa is available at github.com/pnnl/chespa.

Nunez, Jamie↗
DOE OSTI2023

Navigating the Expansive Landscapes of Soft Materials: A User Guide for High-Throughput Workflows

Synthetic polymers are highly customizable with tailored structures and functionality, yet this versatility generates challenges in the design of advanced materials due to the size and complexity of the design space. Thus, exploration and optimization of polymer properties using combinatorial libraries has become increasingly common, which requires careful selection of synthetic strategies, characterization techniques, and rapid processing workflows to obtain fundamental principles from these large data sets. Herein, we provide guidelines for strategic design of macromolecule libraries and workflows to efficiently navigate these high-dimensional design spaces. We describe synthetic methods for multiple library sizes and structures as well as characterization methods to rapidly generate data sets, including tools that can be adapted from biological workflows. We further highlight relevant insights from statistics and machine learning to aid in data featurization, representation, and analysis. This Perspective acts as a “user guide” for researchers interested in leveraging high-throughput screening toward the design of multifunctional polymers and predictive modeling of structure–property relationships in soft materials.

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

Assessing the Impacts of Recent Crop Expansion on Water Quality in the Missouri River Basin Using the Soil and Water Assessment Tool

The Missouri River Basin (MORB) has experienced a resurgence of grassland conversion to crop production, which raised concerns on water quality. We applied the Soil and Water Assessment Tool (SWAT) to address how this conversion would impact water quality. We designed three crop production scenarios representing conversion of grassland to: (a) continuous corn; (b) corn/soybean rotation; and (c) corn/wheat rotation to assess the impact. The SWAT model results showed: (a) the lower MORB produced high total nitrogen (TN) and total phosphorus (TP) load before conversion (baseline) due mainly to high precipitation and high agricultural activity; (b) the greatest percentage increases of TN and TP occurred in the North and South Dakotas, coinciding with the highest amount of grassland conversion to cropland; and (c) grassland conversion to continuous corn resulted in the greatest increase in TN and TP loads, followed by conversion to corn/soybean and then conversion to corn/wheat. Although the greatest percentage increases of TN and TP occurred in the North and South Dakotas, these areas still contributed relatively low TN and TP to total basin loads after conversion. However, watersheds, predominantly in the lower MORB continued to be “hotspots” that contributed the greatest amounts of TN and TP to the total basin loads—driven by a combination of grassland conversion, high precipitation, and loading from pre-existing cropland. At the watershed outlet, the TN and TP loads were increased by 6.4% (13,800 t/yr) and 8.7% (3,400 t/yr), respectively, during the 2008–2016 period for the conversion to continuous corn scenario.

54 ENVIRONMENTAL SCIENCES↗