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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Data Deposition Platform for Sharing Nuclear Magnetic Resonance Data

Nuclear magnetic resonance (NMR) data are rarely deposited in open databases, leading to loss of critical scientific knowledge. Existing data reporting methods (images, tables, lists of values) contain less information than raw data, and are poorly standardized. Together, these issues limit FAIR (findable, accessible, interoperable, reusable) access to these data, which in turn creates barriers for compound dereplication and the development of new data-driven discovery tools. Existing NMR databases are either not designed for natural products data, or employ complex deposition interfaces that disincentivize deposition. Journals, including the Journal of Natural Products (JNP), are now requiring data submission as part of the publication process, creating the need for a streamlined, user-friendly mechanism to deposit and distribute NMR data. Recently, our team reported the development of the Natural Products Magnetic Resonance Database (NP-MRD; www.np-mrd.org). Here in this paper we present a new data deposition platform for the NP-MRD project that is designed to enable users to deposit NMR data for published or submitted manuscripts in under five minutes. This platform includes a suite of automated data extraction and standardization tools, together with a simple-to-use web-based interface and detailed error reporting to simplify the data deposition process and is available at www.np-mrd.org/submissions.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2025

Manganese in drinking-water reservoirs: a multi-disciplinary review of current issues, biogeochemical controls, and oxygenation-based management

Decreased water quality and increased treatment costs due to excess manganese (Mn) in drinking-water supplies are critical issues globally. To combat on-going and emerging taste and odour issues with Mn and other contaminants (e.g., algal toxins), many utilities are using engineered oxygenation or aeration (EOA) systems to improve water quality in lakes and reservoirs. Resultant shifts in key biogeochemical and physical processes are still poorly understood, often leading to inefficiently managed systems. Paired with knowledge gaps regarding environmental drivers of Mn and the complexity of Mn redox kinetics, Mn problems persist. This review presents the state of current research in areas critical to optimisation of EOA mitigation of Mn, with focus on i) Mn biogeochemical cycling within drinking-water reservoirs; ii) influences of local catchment geology, hydrology, and land use on Mn dynamics; and iii) Mn management using different EOA approaches. The importance of considering the combined implications of these factors for successful Mn management in reservoirs is highlighted by an evaluation of relevant field-based studies; a wide range in EOA performance is observed, from a 97 % decrease in soluble Mn up to a ∼400 % increase in total Mn. Despite the breadth of studies that consider Mn in water-supply systems, there are still several areas of research which warrant further investigation, including: the influence of natural sources and anthropogenic activities on Mn within a given catchment, Mn speciation and transport in stratified and destratified lakes and reservoirs, and optimal site-specific EOA strategies for Mn mitigation.

Aeration↗
NASA NTRSDate not supplied

NASA’s Student Airborne Science Activation for Minority Serving Institutions: Inaugural Program, Educational Outcomes, and Lessons Learned

The NASA Student Airborne Science Activation (SaSa) for Minority Serving Institutions (MSIs) held its inaugural summer research program for early career undergraduates interested in the Geosciences. SaSa is a NASA Science Activation funded 8-week summer internship program. Twenty-four first- and second-year undergraduates from MSIs across the U.S. participated in the summer program - June 6 to July 29, 2022. Students had the opportunity to gain hands-on research experience in all components of an airborne science campaign including flying on-board a NASA research aircraft to collect atmospheric measurements. Students conducted independent research projects related to the atmosphere, ocean, and geosciences that feed into NASA’s broader Earth Science Division’s and Decadal Survey goals using air quality, meteorological, and oceanic measurements from surface, airborne, and satellite-based observations. The program split its time between partner institution, University of Maryland Baltimore County and NASA’s Wallops Flight Facility in Wallops Island, Virginia. Students also made site visits at partner institutions, including: Hampton University, University of Maryland Eastern Shore, Morgan State University, Howard University, and Coppin State University and attended lectures from visiting faculty and NASA Subject Matter Experts. Students were guided on their research projects by near-peer graduate mentors, SaSa program leadership, co-Is at partner institutions, and NASA scientists to address two major research themes: 1) how human-caused air pollution has human and environmental implications, and 2) how large-scale meteorological factors influence local weather conditions. Students sorted into research groups, based on sub-discipline areas in the Geosciences, including: “Clouds, Aerosols and Radiation”, “Meteorology and Planetary Boundary Layer”, “Air Quality: Particle Pollution and Trace Gases”, and “Air-Water-Land Interface”. Their research was presented as 3-minute lightning talks and in-person poster presentations at a close-out event at NASA Goddard Space Flight Center in Greenbelt, Maryland. The students’ inter- and trans-disciplinary research experiences centered in the use of multiple ground, airborne, and satellite remote sensing NASA Earth Science Division assets. Providing a unique experience aligned to recognize the societal benefits that NASA contributes in the areas of resource management, air quality monitoring and policy decisions, energy and weather predictions, and research on the Earth’s climate. The SaSa program aims to increase the number of students from MSIs that identify as underrepresented or underserved individuals in the Geosciences discipline, Earth System Science graduate programs, and the NASA workforce. A summary of the summer research program, educational, scientific, and programmatic outcomes, as well as lessons learned will be presented.

NASA↗
NASA NTRS2008

Piloted Evaluation of the H-Mode, a Variable Autonomy Control System, in Motion-Based Simulation

As aircraft become able to autonomously respond to a range of situations with performance surpassing human operators, we are compelled to look for new methods that help understand their use and guide the design of new, more effective forms of automation and interaction. The "H-mode" is one such method and is based on the metaphor of a well-trained horse. The concept allows the pilot to manage a broad range of control automation functionality, from augmented manual control to FMS-like coupling and automation initiated actions, using a common interface system and easily learned set of interaction skills. The interface leverages familiar manual control interfaces (e.g., the control stick) and flight displays through the addition of contextually dependent haptic-multimodal elements. The concept is relevant to manned and remotely piloted vehicles. This paper provides an overview of the H-mode concept followed by a presentation of the results from a recent evaluation conducted in a motion-based simulator. The evaluation focused on assessing the overall usability and flying qualities of the concept with an emphasis on the effects of turbulence and cockpit motion. Because the H-mode results in interactions between traditional flying qualities and management of higher-level flight path automation, these effects are of particular interest. The results indicate that the concept may provide a useful complement or replacement to conventional interfaces, and retains the usefulness in the presence of turbulence and motion.

Goodrich, Kenneth H.↗
NASA NTRS2004

Harnessing Systems Engineering Methodology in Using Earth Science Research Data for Real Applications

For the last three decades, Earth science remote sensing technologies have been providing an enormous amount of useful data and information serving to broaden our understanding of the home planet as a system. NASA's Earth science program has deployed about 18 complex satellites and is in the process of defining and launching multiple observing systems in this decade. At the same time, the European Community and many other countries such as Russia, France, India, Japan, and China have also significantly contributed to Earth science research. To date, the majority of such efforts have concentrated on expanding our scientific understanding of the multiple nonlinear and chaotic processes of Earth's behavior. In recent years, legislators and stakeholders have put serious pressure on the science community to devote more attention to making use of scientific results for societal benefit. For instance, there are a number of areas such as energy forecasting, aviation safety, agricultural efficiency, disaster management, air quality and public health that can directly take advantage of Earth science results to analyze and predict large scale problems and conditions. This is becoming even more important now that we live in a global economy interconnected via the internet and transportation systems; regional environmental conditions can have far reaching impact across continental boundaries. These factors dictate requirements for global data that can help us assess and control the devastating problems of famine, water resources, wildfires, human health and more. To do this requires a serious, organized, and systematic approach that transfers fundamental research products to the applied sciences domain. This paper presents a systems engineering and management process that can effectively make such transfer of data to the user community. Examples are presented on how the above decision making framework can help in solving critical problems such as the spread of vector borne diseases, forecasts of harmful algal blooms as well as forest fires and wildfires, and the intercontinental transport of dust storms and pollution.

Habib, Shahid↗
NASA NTRS1998

Framework for Small-Scale Experiments in Software Engineering: Guidance and Control Software Project: Software Engineering Case Study

Software is becoming increasingly significant in today's critical avionics systems. To achieve safe, reliable software, government regulatory agencies such as the Federal Aviation Administration (FAA) and the Department of Defense mandate the use of certain software development methods. However, little scientific evidence exists to show a correlation between software development methods and product quality. Given this lack of evidence, a series of experiments has been conducted to understand why and how software fails. The Guidance and Control Software (GCS) project is the latest in this series. The GCS project is a case study of the Requirements and Technical Concepts for Aviation RTCA/DO-178B guidelines, Software Considerations in Airborne Systems and Equipment Certification. All civil transport airframe and equipment vendors are expected to comply with these guidelines in building systems to be certified by the FAA for use in commercial aircraft. For the case study, two implementations of a guidance and control application were developed to comply with the DO-178B guidelines for Level A (critical) software. The development included the requirements, design, coding, verification, configuration management, and quality assurance processes. This paper discusses the details of the GCS project and presents the results of the case study.

Hayhurst, Kelly J.↗
NASA NTRS2010

Utilizing Earth Observations for Societal Issues

Over the last four decades a tremendous progress has been made in the Earth science space-based remote sensing observations, technologies and algorithms. Such advancements have improved the predictability by providing lead-time and accuracy of forecast in weather, climate, natural hazards, and natural resources. It has further reduced or bounded the overall uncertainties by partially improving our understanding of planet Earth as an integrated system that is governed by non-linear and chaotic behavior. Many countries such as the US, European Community, Japan, China, Russia, India has and others have invested billions of dollars in developing and launching space-based assets in the low earth (LEO) and geostationary (GEO) orbits. However, the wealth of this scientific knowledge that has potential of extracting monumental socio-economic benefits from such large investments have been slow in reaching the public and decision makers. For instance, there are a number of areas such as water resources and availability, energy forecasting, aviation safety, agricultural competitiveness, disaster management, air quality and public health, which can directly take advantage. Nevertheless, we all live in a global economy that depends on access to the best available Earth Science information for all inhabitants of this planet. This presentation discusses a process to transition Earth science data and products for societal needs including NASA's experience in achieving such objectives. It is important to mention that there are many challenges and issues that pertain to a number of areas such as: (1) difficulties in making a speedy transition of data and information from observations and models to relevant Decision Support Systems (DSS) or tools, (2) data and models inter-operability issues, (3) limitations of spatial, spectral and temporal resolution, (4) communication limitations as dictated by the availability of image processing and data compression techniques. Additionally, the most critical element amongst all is the organizational and management boundaries that must be resolved at local, state, national and international levels to implement and realize free flow of such vital information.

Habib, Shahid↗
NASA NTRS2006

Convective Weather Forecast Quality Metrics for Air Traffic Management Decision-Making

Since numerical weather prediction models are unable to accurately forecast the severity and the location of the storm cells several hours into the future when compared with observation data, there has been a growing interest in probabilistic description of convective weather. The classical approach for generating uncertainty bounds consists of integrating the state equations and covariance propagation equations forward in time. This step is readily recognized as the process update step of the Kalman Filter algorithm. The second well known method, known as the Monte Carlo method, consists of generating output samples by driving the forecast algorithm with input samples selected from distributions. The statistical properties of the distributions of the output samples are then used for defining the uncertainty bounds of the output variables. This method is computationally expensive for a complex model compared to the covariance propagation method. The main advantage of the Monte Carlo method is that a complex non-linear model can be easily handled. Recently, a few different methods for probabilistic forecasting have appeared in the literature. A method for computing probability of convection in a region using forecast data is described in Ref. 5. Probability at a grid location is computed as the fraction of grid points, within a box of specified dimensions around the grid location, with forecast convection precipitation exceeding a specified threshold. The main limitation of this method is that the results are dependent on the chosen dimensions of the box. The examples presented Ref. 5 show that this process is equivalent to low-pass filtering of the forecast data with a finite support spatial filter. References 6 and 7 describe the technique for computing percentage coverage within a 92 x 92 square-kilometer box and assigning the value to the center 4 x 4 square-kilometer box. This technique is same as that described in Ref. 5. Characterizing the forecast, following the process described in Refs. 5 through 7, in terms of percentage coverage or confidence level is notionally sound compared to characterizing in terms of probabilities because the probability of the forecast being correct can only be determined using actual observations. References 5 through 7 only use the forecast data and not the observations. The method for computing the probability of detection, false alarm ratio and several forecast quality metrics (Skill Scores) using both the forecast and observation data are given in Ref. 2. This paper extends the statistical verification method in Ref. 2 to determine co-occurrence probabilities. The method consists of computing the probability that a severe weather cell (grid location) is detected in the observation data in the neighborhood of the severe weather cell in the forecast data. Probabilities of occurrence at the grid location and in its neighborhood with higher severity, and with lower severity in the observation data compared to that in the forecast data are examined. The method proposed in Refs. 5 through 7 is used for computing the probability that a certain number of cells in the neighborhood of severe weather cells in the forecast data are seen as severe weather cells in the observation data. Finally, the probability of existence of gaps in the observation data in the neighborhood of severe weather cells in forecast data is computed. Gaps are defined as openings between severe weather cells through which an aircraft can safely fly to its intended destination. The rest of the paper is organized as follows. Section II summarizes the statistical verification method described in Ref. 2. The extension of this method for computing the co-occurrence probabilities in discussed in Section HI. Numerical examples using NCWF forecast data and NCWD observation data are presented in Section III to elucidate the characteristics of the co-occurrence probabilities. This section also discusses the procedure for computing throbabilities that the severity of convection in the observation data will be higher or lower in the neighborhood of grid locations compared to that indicated at the grid locations in the forecast data. The probability of coverage of neighborhood grid cells is also described via examples in this section. Section IV discusses the gap detection algorithm and presents a numerical example to illustrate the method. The locations of the detected gaps in the observation data are used along with the locations of convective weather cells in the forecast data to determine the probability of existence of gaps in the neighborhood of these cells. Finally, the paper is concluded in Section V.

Chatterji, Gano B.↗
DOE OSTI2025

Identifying the Best High‐Biomass Sorghum Hybrids Based on Biomass Yield Potential and Feedstock Quality Affected by Nitrogen Fertility Management Under Various Environments

The growing interest in high-biomass sorghum ( Sorghum bicolor L. Moench), hereafter referred to as sorghum, as a bioenergy feedstock in the United States requires an understanding of geographical adaptation to identify the most suitable hybrids for the Midwest. In this study, 13 sorghum hybrids (H1–H13) were evaluated for biomass yield potential in central and southern IL over two growing seasons (2022 and 2023). In addition to biomass yield, the effects of nitrogen (N) fertilization on yield, nutrient removal (N, P, and K), and feedstock composition (cellulose, hemicellulose, lignin, and soluble fractions) were determined to identify the best-performing sorghum hybrid across environmental gradients. The experimental design was a split-plot arrangement within a randomized complete block design with four replications at each of two locations: N rates (0 and 112 kg-N ha −1 ) as a whole plot factor and 13 sorghum hybrids as a subplot factor. As a result, complex genotypes (13 hybrids) by environment (2 sites and 2 years) and management (2 N rates) interactions were observed in biomass yield. The best hybrids at both sites were H1 (ATx2932/F10702_PSL) and H13 (TX08001), which were very photoperiod sensitive (PS). These hybrids produced superior biomass yield, and they also exhibited less nutrient removal and high energy-rich feedstock compositions (cellulose, hemicellulose, and lignin). Biomass yield potential was associated with morphological and phenological traits according to environmental conditions. Low-yielding hybrids were short-stature (H5 and H6) with pollinators (F10801_PSL-3dw and F10805_PSL-3dw) that are recessive at the Dw3 locus. Moderate PS hybrids (H7, H8, H11, and H12) that produced grain panicles at harvest showed high biomass yield plasticity and excessive nutrient removal as they accumulated high K concentrations in biomass tissues and high N and P in grain panicles.

09 BIOMASS FUELS↗
NASA NTRS1989

Integrating automated support for a software management cycle into the TAME system

Software managers are interested in the quantitative management of software quality, cost and progress. An integrated software management methodology, which can be applied throughout the software life cycle for any number purposes, is required. The TAME (Tailoring A Measurement Environment) methodology is based on the improvement paradigm and the goal/question/metric (GQM) paradigm. This methodology helps generate a software engineering process and measurement environment based on the project characteristics. The SQMAR (software quality measurement and assurance technology) is a software quality metric system and methodology applied to the development processes. It is based on the feed forward control principle. Quality target setting is carried out before the plan-do-check-action activities are performed. These methodologies are integrated to realize goal oriented measurement, process control and visual management. A metric setting procedure based on the GQM paradigm, a management system called the software management cycle (SMC), and its application to a case study based on NASA/SEL data are discussed. The expected effects of SMC are quality improvement, managerial cost reduction, accumulation and reuse of experience, and a highly visual management reporting system.

Sunazuka, Toshihiko↗
DOE OSTI2025

Data for Identifying the best high-biomass sorghum hybrids based on biomass yield potential and feedstock quality affected by nitrogen fertility management under various environments

Data were collected from agronomy fields in Urbana and Ewing, IL, during the 2022 and 2023 growing seasons. The dataset includes dry biomass yield, nitrogen, phosphorus, and potassium concentrations and removals, and chemical composition elements (cellulose, hemicellulose, lignin, and soluble fractions) for 13 high-biomass sorghum hybrids. data_sharing.xlsx contains 20 columns and 104 rows. Below is the explanation of all variables in the file: Year: 2022; 2023 Location: Urbana, IL; Ewing, IL N rate (kg-N/ha): 0; 112 Hybrid #: H1-H13 Pedigree: Pedigree for 13 hybrids Dry biomass yield (Mg/ha): Aboveground dry biomass yield N (g/kg): Nitrogen concentration in plant tissue P (g/kg): Phosphorus concentration in plant tissue K (g/kg): Potassium concentration in plant tissue N (kg/ha): Nitrogen removal by aboveground biomass P (kg/ha): Phosphorus removal by aboveground biomass K (kg/ha): Potassium removal by aboveground biomass Cellulose (g/kg): Cellulose concentration in plant tissue Hemicellulose (g/kg): Hemicellulose concentration in plant tissue Lignin (g/kg): Lignin concentration in plant tissue Soluble (g/kg): Soluble concentration in plant tissue Cellulose (Mg/ha): Cellulose content in aboveground biomass Hemicellulose (Mg/ha): Hemicellulose content in aboveground biomass Lignin (Mg/ha): Lignin content in aboveground biomass Soluble (Mg/ha): Soluble content in aboveground biomass

environmental adaptability↗
DOE OSTI2024

Growth of High-Purity CsPbBr 3 Crystals for Enhanced Gamma-Ray Detection

High-quality CsPbBr 3 crystals hold significant potential for gamma-ray detection due to their remarkable optoelectronic properties. This study details an optimized production process using the Bridgman method to achieve highly pure CsPbBr 3 crystals. By implementing rigorous synthesis and purification techniques, we successfully reduced the total impurity levels to 9 ppm, as confirmed by glow discharge mass spectroscopy (GDMS). The resulting CsPbBr 3 crystals demonstrate exceptional performance, including high transparency, intense photoemission, and prolonged photoluminescence decay times. These properties facilitate superior gamma-ray detection with an energy resolution of 1.4% for the 137 Cs 662 keV gamma-rays, comparable to commercial Cd 1-x Zn x Te (CZT) detectors. Our findings underscore the critical relationship between material purity and detector performance, highlighting the potential of CsPbBr 3 as a cost-effective alternative in radiation detection applications. Further studies on defect origins and electronic states are necessary to fully leverage the capabilities of CsPbBr 3 crystals in practical high-energy radiation detection systems.

Bridgman↗
DOE OSTI2021

Dynamic Process Intensification via Data-Driven Dynamic Optimization: Concept and Application to Ternary Distillation

Process intensification is a design philosophy aimed at making chemical processes safer and more efficient. Its implementation often results in significant modifications to the design and structure of the process, with several conventional unit operations occurring in the same physical device. Traditionally, process intensification has focused on steady-state operation. In our previous works, we introduced dynamic process intensification (DPI) as a new intensification paradigm based on operational changes for conventional or intensified units. DPI is predicated on switching operation between two auxiliary steady states selected via a steady-state optimization calculation that ensures that the system generates, on average and over time, the same products as in nominal steady-state operation, but with favorable economics. This paper extends the DPI concept and introduces a novel dynamic optimization-based DPI strategy (Do-DPI) that involves imposing a true cyclic operation rather than switching between two discrete states. We discuss its implementation using surrogate dynamic models learned via system identification. Here, an extensive case study concerning a ternary distillation column separating a canonical hydrocarbon mixture shows that Do-DPI can reduce energy use by more than 4% relative to steady-state operation, with no significant deviations in product quality and production rate.

42 ENGINEERING↗
DOE OSTI2021

Improving Data and Prediction Quality of High-Throughput Perovskite Synthesis with Model Fusion

Combinatorial fusion analysis (CFA) is an approach for combining multiple scoring systems using the rank-score characteristic function and cognitive diversity measure. One example is to combine diverse machine learning models to achieve better prediction quality. In this work, we apply CFA to the synthesis of metal halide perovskites containing organic ammonium cations via inverse temperature crystallization. Using a data set generated by high-throughput experimentation, four individual models (support vector machines, random forests, weighted logistic classifier, and gradient boosted trees) were developed. We characterize each of these scoring systems and explore 66 possible combinations of the models. When measured by the precision on predicting crystal formation, the majority of the combination models improves the individual model results. The best combination models outperform the best individual models by 3.9 percentage points in precision. In addition to improving prediction quality, we demonstrate how the fusion models can be used to identify mislabeled input data and address issues of data quality. In particular, we identify example cases where all single models and all fusion models do not give the correct prediction. Experimental replication of these syntheses reveals that these compositions are sensitive to modest temperature variations across the different locations of the heating element that can hinder or enhance the crystallization process. In summary, we demonstrate that model fusion using CFA can not only identify a previously unconsidered influence on reaction outcome but also be used as a form of quality control for high-throughput experimentation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Adaptive Ensemble Refinement of Protein Structures in High Resolution Electron Microscopy Density Maps with Radical Augmented Molecular Dynamics Flexible Fitting

Recent advances in cryo-electron microscopy (cryo-EM) have enabled modeling macromolecular complexes that are essential components of the cellular machinery. The density maps derived from cryo-EM experiments are often integrated with manual, knowledge or artificial intelligence driven, and physics-guided computational methods to build, fit, and refine molecular structures. Going beyond a single stationary- structure determination scheme, it is becoming more common to interpret the experimental data with an ensemble of models, which contributes to an average observation. Hence, there is a need to decide on the quality of an ensemble of protein structures on-the-fly, while refining them against the density maps. Here, we introduce such an adaptive decision making scheme during the molecular dynamics flexible fitting (MDFF) of biomolecules. Using RADICAL-Cybertools, and the new RADICAL augmented MDFF implementation (R-MDFF) is examined in high-performance computing environments for refinement of two protein systems, Adenylate Kinase and Carbon Monoxide Dehydrogenase. For the test cases, use of multiple replicas in flexible fitting with adaptive decision making in R-MDFF improves the overall correlation to the density by 40% relative to the refinements of the brute-force MDFF. The improvements are particularly significant at high, 2 - 3 Å, map resolutions. More importantly, the ensemble model captures key features of biologically relevant molecular dynamics that is inaccessible to a single-model interpretation. Finally, the pipeline is applicable to systems of growing sizes, which is demonstrated using ensemble refinement of capsid proteins from Chimpanzee adenovirus. The overhead for decision making remaining low and robust to computing environments. The software is publicly available on GitHub and includes a short user guide to install the R-MDFF on different computing environments, from local Linux based workstations to High Performance Computing (HPC) environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Substrate-Dependent Study of Chain Orientation and Order in Alkylphosphonic Acid Self-Assembled Monolayers for ALD Blocking

For years, many efforts in area selective atomic layer deposition (AS-ALD) have focused on trying to achieve high-quality self-assembled monolayers (SAMs), which have been shown by a number of studies to be effective for blocking deposition. In this work, we show that in some cases where a densely packed SAM is not formed, significant ALD inhibition may still be realized. The formation of octadecylphosphonic acid (ODPA) SAMs was evaluated on four metal substrates: Cu, Co, W, and Ru. The molecular orientation, chain packing, and relative surface coverage were evaluated using near-edge X-ray absorption fine structure (NEXAFS), Fourier transform infrared (FTIR) spectroscopy, and electrochemical impedance spectroscopy (EIS). ODPA SAMs formed on Co, Cu, and W showed strong angular dependence of the NEXAFS signal whereas ODPA on Ru did not, suggesting a disordered layer was formed on Ru. Additionally, EIS and FTIR spectroscopy confirmed that Co and Cu form densely packed, “crystal-like” SAMs whereas Ru and W form less dense monolayers, a surprising result since W-ODPA was previously shown to inhibit the ALD of ZnO and Al 2 O 3 best among all the substrates. This work suggests that multiple factors play a role in SAM-based AS-ALD, not just the SAM quality. Therefore, metrological averaging techniques (e.g., WCA and FTIR spectroscopy) commonly used for evaluating SAMs to predict their suitability for ALD inhibition should be supplemented by more atomically sensitive methods. Finally, it highlights important considerations for describing the mechanism of SAM-based selective ALD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗