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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Wind Information Uplink to Aircraft Performing Interval Management Operations

Interval Management (IM) is an ADS-B-enabled suite of applications that use ground and flight deck capabilities and procedures designed to support the relative spacing of aircraft (Barmore et al., 2004, Murdoch et al. 2009, Barmore 2009, Swieringa et al. 2011; Weitz et al. 2012). Relative spacing refers to managing the position of one aircraft to a time or distance relative to another aircraft, as opposed to a static reference point such as a point over the ground or clock time. This results in improved inter-aircraft spacing precision and is expected to allow aircraft to be spaced closer to the applicable separation standard than current operations. Consequently, if the reduced spacing is used in scheduling, IM can reduce the time interval between the first and last aircraft in an overall arrival flow, resulting in increased throughput. Because IM relies on speed changes to achieve precise spacing, it can reduce costly, low-altitude, vectoring, which increases both efficiency and throughput in capacity-constrained airspace without negatively impacting controller workload and task complexity. This is expected to increase overall system efficiency. The Flight Deck Interval Management (FIM) equipment provides speeds to the flight crew that will deliver them to the achieve-by point at the controller-specified time, i.e., assigned spacing goal, after the target aircraft crosses the achieve-by point (Figure 1.1). Since the IM and target aircraft may not be on the same arrival procedure, the FIM equipment predicts the estimated times of arrival (ETA) for both the IM and target aircraft to the achieve-by point. This involves generating an approximate four-dimensional trajectory for each aircraft. The accuracy of the wind data used to generate those trajectories is critical to the success of the IM operation. There are two main forms of uncertainty in the wind information used by the FIM equipment. The first is the accuracy of the forecast modeling done by the weather provider. This is generally a global environmental prediction obtained from a weather model such as the Rapid Refresh (RAP) from the National Centers for Environmental Prediction (NCEP). The weather forecast data will have errors relative to the actual, or truth, winds that the aircraft will encounter. The second source of uncertainty is that only a small subset of the forecast data can be uplinked to the aircraft for use by the FIM equipment. This results in loss of additional information. The Federal Aviation Administration (FAA) and RTCA are currently developing standards for the communication of wind and atmospheric data to the aircraft for use in NextGen operations. This study examines the impact of various wind forecast sampling methods on IM performance metrics to inform the standards development.

Ahmad, Nashat N.↗
NASA NTRS2010

Failure Bounding And Sensitivity Analysis Applied To Monte Carlo Entry, Descent, And Landing Simulations

In the study of entry, descent, and landing, Monte Carlo sampling methods are often employed to study the uncertainty in the designed trajectory. The large number of uncertain inputs and outputs, coupled with complicated non-linear models, can make interpretation of the results difficult. Three methods that provide statistical insights are applied to an entry, descent, and landing simulation. The advantages and disadvantages of each method are discussed in terms of the insights gained versus the computational cost. The first method investigated was failure domain bounding which aims to reduce the computational cost of assessing the failure probability. Next a variance-based sensitivity analysis was studied for the ability to identify which input variable uncertainty has the greatest impact on the uncertainty of an output. Finally, probabilistic sensitivity analysis is used to calculate certain sensitivities at a reduced computational cost. These methods produce valuable information that identifies critical mission parameters and needs for new technology, but generally at a significant computational cost.

Gaebler, John A.↗
NASA NTRS2019

Sensor Analysis, Modeling, and Test for Robust Propulsion System Autonomy

An approach is presented supporting analysis, modeling, and test validation of operational flight instrumentation (OFI) that facilitates critical functions for the Space Launch System (SLS) main propulsion system (MPS). Certain types of OFI sensors were shown to exhibit highly nonlinear and non-gaussian noise characteristics during acceptance testing, motivating the development of advanced modeling and simulation (M&S) capability to support algorithm verification and flight certification. Hardware model and algorithm simulation fidelity was informed by a risk scoring metric; redesign of high-risk algorithms using test-validated sensor models significantly improved their expected performance as evaluated using Monte Carlo acceptance sampling methods. Autonomous functions include closed-loop ullage pressure regulation, pressurant leak detection, and fault isolation for automated safing and crew caution and warning (C&W).

Orr, Jeb S.↗
NASA NTRS2019

Risk Estimation of Threatening Asteroids

When faced with the question of designing an asteroid deflection mission or with the decision of launching it, significant uncertainties are present in the asteroid’s physical properties, and its orbit solution. The success of the deflection mission relies heavily on these aspects. For example, a heavier than expected asteroid will reduce the imparted deflection DV. So will a larger porosity value by reducing the beta factor [1]. Here, we present a new capability that estimates asteroid impact risk under consideration of these uncertainties. The new method samples the uncertainty space along multiple dimensions, performs a predetermined deflection, propagates the deflected samples to the Earth, models the impact damage, and estimates the overall risk outcome. The work builds on the Probabilistic Asteroid Impact Risk (PAIR) assessment tool [2] by including orbital uncertainty and deflection capabilities. We demonstrate this risk estimation approach for threatening asteroids using the example of the fictitious impactor 2019 PDC. Such analysis provides a quantitative basis for the work of decision makers and disaster managers. It may further find application in areas such as mitigation mission planning where projected post-mitigation risk can be compared to premitigation levels as a means of cost-benefit analysis formitigation options.

Rumpf, Clemens↗
NASA NTRS2021

Predicting near-saturated hydraulic conductivity in urban soils

Pedotransfer functions (PTFs) provide point predictions of soil hydraulic properties from more readily measured soil characteristics, yet uncertainties and biases in measurement methods, sampling distributions, and boundary conditions can limit accuracy when estimating near-saturated hydraulic conductivity (K(n)). These limitations may be particularly problematic in understudied urban landscapes that often contain altered hydraulic properties. To better treat deficiencies in PTF performance, we addressed three objectives, which were to: 1) develop PTFs to predict urban K(n), 2) assess bulk density and coarse fragments as explanatory variables; and 3) evaluate the predictive capability of these PTFs by comparing their output to measured hydraulic conductivity values from three other studies of urban soil hydraulics. We used artificial neural networks (ANN) and random forest (RF) approaches to predict urban K(n), with the training dataset including 307 tension infiltrometer tests and other measurements drawn from urban soil assessments in 11 U.S. cities. The PTFs utilized a hierarchy of inputs, starting with percentage sand, silt, clay, and then adding percentage coarse fragments and bulk density. The ANN models performed similar to the RF models, and all models exhibited similar or better predictive performance as models results collected from published articles. The inclusion of bulk density or coarse fragments did not improve accuracy over soil texture alone. Possible reasons for this result include low correlation between K(n) and bulk density and the exclusion of large voids during flow measurements with tension infiltrometers. The models have been made available as an open-source software package to encourage adoption by users working in urban systems.

Jinshi Jian↗
NASA NTRSDate not supplied

The Stop-and-Go Mechanism: Towards an Integrated Approach to Model Seismicity, Outgassing, Deformation, and Thermal Unrest at Active Volcanoes

Connecting the geophysical and geochemical signals recorded at and above the surface of volcanoes with source mechanisms is fundamental to understand transitions from quiescence to eruption, and to integrate the behavior of volcanoes with their regional seismotectonic and hydrological context. Some of these signals include shallow volcanic tremor, a long-lasting (minutes-to-years) ground vibration detected in volcanic areas during unrest; volcanic outgassing, which shows intriguing periodicities over multiple scales, as revealed by space-borne instruments and by ground-based, high-frequency (~1 Hz), sampling methods; inflation and deflation of volcanic edifices, commonly associated with subsurface volume changes; and large-scale (from a few to tens of km2), low-temperature, thermal anomalies, a newly-discovered signal that has been observed to emerge on volcanic flanks from months-to-years prior to gas- and magma-driven eruptions. Traditionally, these geophysical and geochemical signals have been modelled independently, which limits our interpretation of subsurface processes and thus our assessment of unrest. In this work, we show through lumped-parameter models, numerical simulations, and preliminary laboratory experiments that many of the signals recorded around volcanoes can be integrated into a common “stop-and-go” mechanism. In particular, we found that they can arise spontaneously when taking into account the feedbacks between the temporary accumulation of gas and/or magma in the crust (“stop”), and the diffusive transfer of gas and heat towards the surface (“go”). For example, we find that the “stop-and-go” mechanism can explain: (i) the emergence of monochromatic, broadband, and harmonic tremor; (ii) the periodic components commonly observed in volcanic outgassing time series; (iii) the link between large-scale thermal anomalies and shallow hydrothermal systems; (iv) the reported time lags between large-scale thermal anomalies and deformation; and (v) the breathing of potentially destructive volcanic calderas. The “stop-and-go” mechanism provides a consistent and realistic framework to link multiple geophysical and geochemical signals with the processes leading to volcanic unrest and eruption.

volcanoes↗
NASA NTRSDate not supplied

Testing and validation of the microbial environment of the NASA rodent spaceflight habitat water delivery system.

Sterilized, deionized water within a closed, self-sufficient system has been used in NASA spaceflight rodent studies for several decades. Within the specialized spaceflight rodent habitat, water is delivered through a compression spring-loaded bag system to maintain positive pressure. Refill of the drinking water occurs every 30 days by direct transfer of potable water from aboard the International Space Station (ISS). This enables long term use without a weekly water change out, which meets spaceflight requirements, but contrasts with the general guidelines for the sanitation of water delivery systems. Even though the water is iodinated to minimize microbial growth, rodents are fed a special diet of high moisture nutrient-rich food bars based on the AIN-93 diet that may contribute to microbial growth in this water system. We designed a ground study to assess the quality of drinking water that is given to rodents throughout a mission. We conducted the ground test using 20 female C57BL/6J mice housed in this specialized habitat to mimic the timeline of a 90-day mission as well as the environmental conditions (temperature, humidity, and pCO2) within the ISS. We used a novel sampling method to test water at 2-week intervals for the 90-days, and also after each 30-day refill of the water delivery system. Mice in standard vivarium cages with water bottles were also included for comparison to the habitat. The results showed that overall microbial load remained close to zero for the duration, while total organic compound concentrations increased from 1370g/L to 10650g/L over the course of 90 days but remained below the level of concern. Inorganic ions and pH were also found to be at acceptable levels. Overall, we conclude that this system is effective in delivering clean, potable water to rodents for the 90-day duration of current missions to the ISS.

water↗
NASA NTRSDate not supplied

Enumeration and Fluorescence In Situ Hybridization of Microbial Bioburden on Cleanroom Surfaces

Introduction: Microorganisms are everywhere on Earth, even in the cleanest of places. Spacecraft assembly cleanrooms can harbor low levels of living and dead microbial cells (e.g., [1,2]), and cleanroom bioburden can also include organic molecules from industrial sources and in situ biomass. Life detection missions require careful attention to avoid contaminants that can be easily convoluted with analytical targets. We are evaluating epifluorescent microscopy and fluorescence in situ hybridization (FISH) as methods to complement organic contamination detection techniques. Epifluorescent cell counting offers an accurate and cost-effective way to quantify low levels of surface biomass. FISH could allow for the identification of residual organisms, and can be targeted to detect active populations of specific organisms such as bacteria known to resist cleaning procedures. This effort is part of a larger study that is concentrated on characterizing the surface and airborne molecular organic contamination background in Johnson Space Center (JSC) Astromaterials curation laboratories and Goddard Space Flight Center (GSFC) spacecraft assembly rooms, and understanding contaminants in the context of cleaning procedures and residual bioburden. Methods: Samples were collected by swabbing surfaces in ISO 5 and ISO 7 equivalent cleanrooms at JSC. Swabs for FISH were fixed in 4% paraformaldehyde (PFA) for 3 hours and then stored in 1:1 ethanol:PBS, while swabs for cell counting were stored in 4% PFA until analysis to avoid any cell loss during centrifugation that could impact quantification of very low biomass samples. Cell counting was performed with SYBR Gold as in [3], but adapted for very low biomass. FISH was performed as in [4], using DAPI as a counterstain for all DNA-containing cells. Negative controls included wells with no probe applied, to test for natural fluorescence, as well as the nonsense probe NONEUB (reverse complement of EUB338) to evaluate non-specific probe binding. Results and Discussion: Cleanroom surfaces had 102-103 cells cm-2. The extremely low biomass of these samples was challenging for enumeration, and required careful and routine use of “field” and laboratory blanks. FISH was performed with the general archaeal and bacterial probes ARCH915 and EUB338 (EUBMIX, [4]), probe GAMBET ([4]), and PSE227, which targets the genus Pseudomonas [5]). The latter two probes were selected because Pseudomonas spp. and other Gammaproteobacteria have not been isolated from cleanroom surfaces but do appear frequently in rRNA gene libraries from these surfaces. While some active bacteria were identified (Fig. 1c), most cells detectable by DAPI did not have a strong or any fluorescent signal (e.g., Fig. 1d), indicating that the vast majority of cells are dead or inactive. This suggests that cleaning protocols are effective at inactivating microbial contaminants, but that dead or inactive cells can remain on surfaces. Cells were often clumped in a weakly autofluorescent matrix, possibly biofilm material (Fig. 1c,d). We also observed other particulate material that was collected by the swabs, including apparent textile fibers (Fig. 1b). Our results are consistent with other studies that show that the bioburden present in clean rooms includes active, dormant, and dead cells. We will discuss how FISH and epifluorescent cell counting could be applied in planetary protection protocols, including the advantages and disadvantages of FISH and cell counting for routine use, as well as different possible applications for more specialized FISH procedures. References: [1] Moissl-Eichinger et al. (2015) Sci Rep, 5, 9156 [2] Hendrickson et al. (2021) Microbiome, 9, 238 [3] Jones et al. (2017) Appl Environ Microbiol, 83, e00909-17 [4] Jones et al. (2015) Appl Environ Microbiol, 81, 1242-1250. [5] Watt et al. (2006) Environ Microbiol, 8, 871-884

C J Huff↗
NASA NTRSDate not supplied

Uncertainty Quantification using Deep Ensembles for Decision Making in Cyber-Physical-Human Systems

In this paper and its companion, Differential Equation Approximation Using Gradient-Boosted Quantile Regression, Robison et al., we examine an approach to quantifying model uncertainty with the aim of increasing the trustworthiness of computational models in human-machine interactions. In Differential Equation Approximation Using Gradient-Boosted Quantile Regression, we focus on gradient-boosted decision trees, while in this one, we give more details about deep ensembles. Uncertainty quantification is crucial for building trustworthy autonomous decision-making agents in human-machine teams. There are two types of uncertainties: aleatoric and epistemic. The former is related to the inherent stochasticity (noise) of the process, whereas the latter is associated with the lack of knowledge or representation capability of models, such as neural networks. By lack of knowledge, we mean the model’s inability to accurately predict outputs for all possible inputs. The aleatory uncertainty can be estimated fairly easily with, for example, filters, whereas epistemic uncertainty is challenging to compute. This paper uses deep ensembles to quantify both aleatory and epistemic uncertainty. It can act as an uncertainty-aware surrogate transition model for decision-making frameworks. "Uncertainty-aware" means that the surrogate transition model should make predictions along with confidence in those predictions. In the context of decision-making, the transition models are ordinary differential equations (ODEs). Since ODEs can be simulated to make one-step or multi-step predictions, a good surrogate model for them should perform reasonably well in both modes. In a multi-step approach, the trajectory sampling method TS∞ was used to propagate uncertainty over multiple steps. The cartpole dynamical system was selected to demonstrate the ability of deep ensembles as good surrogate transition models for decision-making frameworks. The deep ensembles modeled the dynamics of cartpole ODEs and made uncertainty-aware predictions in single-step and multi-step transition modes.

CPH systems↗
NASA NTRS2025

Assessment of Model Outcomes Between the Integrated Medical Model (IMM) and the Medical Extensible Dynamic Probabilistic Risk Assessment Tool (MEDPRAT)

The Medical Extensible Dynamic Probabilistic Risk Assessment Tool (MEDPRAT) is a computational model that provides human health and medical risk predictions for crewed spaceflight missions. MEDPRAT utilizes discrete event modeling and dynamic probabilistic simulation to predict critical mission outcomes (total medical events, crew health index, quality time lost, loss of crew life, removal to definitive care), condition occurrences, and resource consumption. Input parameters for MEDPRAT include crew attributes (e.g., sex), types of mission activities (e.g., whether and where crew members perform an extravehicular activity (EVA)), available resources, treatment information, and probability distributions for medical conditions. As an evolution of the Integrated Medical Model (IMM), MEDPRAT provides enhanced capabilities and higher fidelity, and incorporates more appropriate assumptions for long-duration spaceflight. IMM is the currently accepted standard for quantifying spaceflight mission medical risk in NASA operations that uses a probabilistic risk assessment (PRA) approach. MEDPRAT builds on the same logical foundation as IMM but implements the model architecture through highly optimized Monte Carlo sampling methods. An analysis is performed comparing the outputs from IMM with those from MEDPRAT V1.0 and V2.0 for the same reference missions in order to quantify similarities and differences in the model outcomes. The juxtaposition between IMM and MEDPRAT V1.0 and 2.0 shown in this report demonstrates that these two models generate very similar results; where differences in outcomes are shown, these are in accordance with the underlying assumptions and differences in the model architectures. This validation effort further establishes the credibility and reliability of the MEDPRAT software.

Matthew T Prelich↗
DOE OSTI2025

Active Learning Meets Foundation Models: Fast Remote Sensing Data Annotation for Object Detection

Object detection in remote sensing demands extensive, high-quality annotations—a process that is both labor-intensive and time-consuming. In this work, we introduce a real-time active learning and semi-automated labeling framework that leverages foundation models to streamline dataset annotation for object detection in remote sensing imagery. For example, by integrating a Segment Anything Model (SAM), our approach generates mask-based bounding boxes that serve as the basis for dual sampling: (a) uncertainty estimation to pinpoint challenging samples, and (b) diversity assessment to ensure broad data coverage. Furthermore, our Dynamic Box Switching Module (DBS) addresses the well-known cold start problem for object detection models by replacing its suboptimal initial predictions with SAM-derived masks, thereby enhancing early-stage localization accuracy. Extensive evaluations on multiple remote sensing datasets plus a real-world user study, demonstrate that our framework not only reduces annotation effort, but also significantly boosts detection performance compared to traditional active learning sampling methods. The code for training and the user interface will be made available.

Burges, Marvin [ORNL] (ORCID:0000000312690769)↗
DOE OSTI2025

Prioritizing Nuclear Materials for SAM-3 Neutron Irradiation Campaign: Structural and Cladding Materials Candidates

This report outlines a framework for selecting structural and cladding materials for the Nuclear Science User Facilities (NSUF) SAM-3 neutron irradiation campaign to support the advancement of nuclear energy technologies. The document begins with an introduction that provides background context, highlights the motivations for launching a new irradiation campaign, and defines the overall objectives. The core of the report describes the design considerations for the irradiation campaign, including capsule configurations, irradiation temperature ranges, and target dose levels (defined by displacements per atom, or dpa). The material recommendation was guided by the Specimen Identification and Prioritization (SIP) Working Group, a multidisciplinary team of experts representing national laboratories, academia, industry, federal government and agency. This group played a central role in identifying candidate materials, evaluating technical justifications, and ensuring alignment with boarder programmatic goals. A detailed set of criteria for material prioritization is then presented, taking into account reactor relevance, performance gaps, advanced manufacturing methods, and emerging material classes. Based on the input of SIP working group, specific materials were selected and justified for inclusion in the irradiation campaign by the NSUF leadership and its U.S. Department of Energy (DOE)-Office of Nuclear Energy (NE) management. The final section provides recommended capsule designs, summarizing critical parameters such as material type, fabrication method, sample geometry, irradiation conditions, and specimen quantities. This report serves as a foundation for executing a focused and high-impact neutron irradiation campaign aimed at addressing key materials challenges for both existing and advanced nuclear reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2026

Fisher Forecasting for the DESC with $\texttt{Augur}$

The Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) has begun its ten-year survey of the entire visible southern hemisphere. To ensure robust cosmological measurements, computationally inexpensive investigations of modeling choices must be made to gauge the performance of proposed cosmological analyses. In this paper, we introduce the $\texttt{Augur}$ tool of the Dark Energy Science Collaboration (DESC), which provides Fisher forecasts for cosmological inference for the LSST using software frameworks designed for DESC science. We test the pipeline by comparing it to forecasts produced by external code and direct sampling of the posterior via nested sampling methods, finding good agreement between all methods. We additionally investigate a range of modeling and hyperparameter choices for a 3$\times$2pt investigation in harmonic space, providing users with diagnostics to obtain reliable forecasts. $\texttt{Augur}$ will be continually updated to be compatible with the other tools in the DESC software ecosystem as additional probes and functionality become available.

Rogozenski, Paul [Carnegie Mellon U.; Arizona U.] ↗
NASA NTRS1988

The discrete correlation function: A new method for analyzing unevenly sampled variability data

A method of measuring correlation functions without interpolating in the temporal domain, the discrete correlation function, is introduced. It provides an assumption-free representation of the correlation measured in the data, and allows meaningful error estimates. This method does not produce spurious correlations at zero lag due to correlated errors. It is shown that physical interpretation of active galactic nuclei cross-correlation functions requires knowledge of the input function's fluctuation power spectrum, involves model-dependence in the form of symmetry assumptions, and must take into account intrinsic scale bias. This technique was used to find a correlation in published IUE data for NGC 4151, which indicates that the broad C IV feature emanates from a shell 15 to 75 light-days in radius, assuming spherical symmetry.

Edelson, R. A.↗
NASA NTRS1988

The discrete correlation function - A new method for analyzing unevenly sampled variability data

A method for measuring correlation functions without interpolating in the temporal domain is proposed which provides an assumption-free representation of the correlation measured in the data and allows meaningful error estimates. Physical interpretation of the cross-correlation function of two series believed to be related by a convolution is shown to require knowledge of the input function's fluctuation power spectrum. Application of the method to two systems reveals no correlation for the optical data of Akn 120, but a strong correlation for the UV data of NGC 4151, placing bounds of between 1.2 and 20 light days on the size of the line-emitting region.

Edelson, R. A.↗
DOE OSTI2024

Integrative Multi-PTM Proteomics Reveals Dynamic Global, Redox, Phosphorylation, and Acetylation Regulation in Cytokine-treated Pancreatic Beta Cells

Studying regulation of protein function at a systems level necessitates an understanding of the interplay among diverse post-translational modifications (PTMs). A variety of proteomics sample processing workflows are currently used to study specific PTMs but rarely characterize multiple types of PTMs from the same sample inputs. Method incompatibilities and laborious sample preparation steps complicate large-scale physiological investigations and can lead to variations in results. The single-pot, solid-phase-enhanced sample preparation (SP3) method for sample cleanup is compatible with different lysis buffers and amenable to automation, making it attractive for high-throughput multi-PTM profiling. Herein, we describe an integrative SP3 workflow for multiplexed quantification of protein abundance, cysteine thiol oxidation, phosphorylation, and acetylation. The broad applicability of this approach is demonstrated using cell and tissue samples, and its utility for studying interacting regulatory networks is highlighted in a time-course experiment of cytokine-treated ß-cells. We observed a swift response in global regulation of protein abundances consistent with rapid activation of JAK-STAT and NF-?B signaling pathways. Regulators of these pathways as well as proteins involved in their target processes displayed multi-PTM dynamics indicative of a complex cellular response stages: acute, adaptation, and chronic (prolonged stress). PARP14, a negative regulator of JAK-STAT, had multiple co-localized PTMs that may be involved in intraprotein regulatory crosstalk. Our workflow provides a high-throughput platform that can profile multi-PTMomes from the same sample set, which is valuable in unraveling the functional roles of PTMs and their co-regulation.

proteomics, PTM, automation, SP3, cysteine thiol o↗
DOE OSTI2024

Advanced Method Optimization for Sampling and Analysis Instrumentation

This work presents a generalized approach for analytical method optimization that branches the gap between techniques historically employed and accurate modern optimization techniques suitable for various applications. The novelty of the described strategy is the utilization of multivariate, multiobjective optimization with Karush-Kuhn-Tucker conditions to bound the optimization space to solutions within the physical limitations of instrumentation. Briefly, the basic steps outlined in this paper are to (1) determine the objective(s) that should be maximized or minimized based on the goals of the analytical application, (2) conduct a screening experiment, (3) perform ANOVA to determine the parameters which have a statistically significant effect on the objective, (4) conduct an experiment (e.g., Box-Behnken design) to collect data for fitting the objective equation, and (5) determine the physical constraints of the parameters and solve the Lagrangian to determine the optimal method parameters. A broad approach to optimization target selection allows for robust method tuning to develop improved data sets amenable for chemometrics and machine learning algorithm development. Gas chromatography-mass spectrometry was selected as a use case due to its broad use across scientific fields and time-consuming method development involving numerous parameters. In conclusion, this strategy can reduce the cost of research, improve data quality, and enable the rapid development of new analytical technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗