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Results for “robust estimation”

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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Improving coastal water level estimation by merging nadir-only satellite altimetry data into a hydrodynamic model

Providing robust real time flood warnings is of paramount importance to coastal communities. Although state-of-the-art hydrodynamic models are capable of robustly predicting Coastal Water Levels (CWL), unresolved drivers affecting level fluctuations are often not represented by the model governing equations. This work evaluates a novel method to improve the performance of the ADvanced CIRCulation (ADCIRC) hydrodynamic model by assimilating observations from four nadir-only satellite altimetry missions against a set of National Oceanic and Atmospheric Administration (NOAA) gauge stations located across the entire U.S. East Coast. Two different types of simulations were performed – Open Loop (OL) and Data Assimilation (DA). Five different simulations were performed where four different satellite altimetry observations were assimilated individually and combined with two different scenarios – with and without considering the data quality flags. Results indicate that, despite their limited spatial coverage, merging nadir-only observations into ADCIRC from the newly launched Surface Water and Ocean Topography (SWOT)’s nadir altimeter can improve the model performance at 76% of the gauge locations, whereas Sentinel-6 improves 73% of the total locations, Jason-3 74%, and SARAL 21%. Furthermore, combining observations from SWOT-nadir, Jason-3, and Sentinel-6 can improve the ADCIRC performance at more than 80% of the gauge locations for 107-day simulation. Nadir-only satellite altimetry observations can be useful for improving the model performance even if flagged as “poor quality” near the coast. When the flagged data are disregarded, SWOT can improve ADCIRC at 78%, Sentinel-6 at 73%, Jason-3 at 53%, and SARAL at 21% of the gauge locations. The ability to improve the model simulations largely depends on the availability of a satellite overpass nearby. Therefore, model performance can be further enhanced if satellite observations are available during a storm surge event, stressing the importance of frequent satellite overpasses.

Aafnan Bhuiyan, Soelem↗
DOE OSTI2023

Robust Statistical Approach for Determination of Graphite Nitridation Using Bayesian Model Comparison

A better estimation of surface reaction efficiency of semiconductor-grade graphite with atomic nitrogen, as well as the calibration error are calculated using Bayesian updating based on experimental data. Compared with a conventional deterministic model, the stochastic model approach is a powerful tool in the sense that the model is capable of taking into account underlying error correlations among the data quantities. In this paper, we investigate four different stochastic models (called “stochastic system model classes” herein) corresponding to different descriptions of modeling and measurement error structures, given one deterministic physical model. These stochastic system model classes differ in the covariance matrix structure that is used in the uncertainty model to represent uncertainties associated with the physical model and experimental measurements. For each model class, Bayesian inference is used to estimate the posterior probabilities of the physical model parameters as well as of the stochastic model parameters. Model comparison and selection are then applied based on two measures including Bayesian evidence and Bayesian information criterion, as well as the deviance information criterion. Both measures suggest the stochastic model class, which considers that a correlation between errors in two data quantities among different data points is the most plausible. With the stochastic model class, the range of uncertainty in surface reaction efficiency is estimated to be about two orders of magnitude at [Formula: see text].

Engineering↗
DOE OSTI2025

Field validation of dynamic mechanical torque measurements using fiber-optic strain sensors for geared wind turbines

Abstract Accurate knowledge of the mechanical loads of wind turbine gearboxes has become essential in modern, highly loaded gearbox designs, as maintaining or even improving gearbox reliability with increasing torque density demands is proving to be challenging. Unfortunately, the traditional method of measuring dynamic mechanical torque using strain gauges placed on the outer surface of a rotating shaft and transmitting the resulting signal is unsuitable for serial deployment due to technical and economic constraints. An alternative method based on fiber-optic strain sensors placed on the stationary outer surface of the gearbox ring gear has been proposed. Like shaft torsion, the radial deformation of the ring gear is proportionate to the rotor torque. Placing the sensors on a stationary component is a cost-effective alternative for serial implementation because the need for complex and expensive data transfer via wireless transmission or a slip ring is eliminated. In this paper, we present the results of an extensive field experiment conducted to evaluate the torque measurement accuracy of this novel sensing solution installed on the gearbox of a Gamesa G97 2-MW wind turbine at the National Renewable Energy Laboratory’s Flatirons Campus. Torque measurements derived from fiber-optic strain sensors placed on the ring gear of the planetary stage are compared to conventional torque measurements from strain gauges placed on the main shaft. Two different torque estimation data processing methods were evaluated, with the method based on operational deflection shapes providing the most accurate results with an average normalized root mean square error below 0.7% for a load revolution distribution analysis. The effect of operating conditions on the torque estimate was also investigated, and the third planet-passing operational deflection shape was found to be the least sensitive to nontorque load-related effects. The fiber-optic strain sensors’ successful operation during the complete test campaign has demonstrated a robust and accurate solution for fleet-wide enhanced gearbox remaining useful life estimation.

17 WIND ENERGY↗
DOE OSTI2025

Field Validation of Dynamic Mechanical Torque Measurements for Geared Wind Turbines

Accurate knowledge of the mechanical loads of wind turbine gearboxes has become essential in modern, highly loaded gearbox designs, as maintaining or even improving gearbox reliability with increasing torque density demands is proving to be challenging. Unfortunately, the traditional method of measuring dynamic mechanical torque using strain gauges placed on the outer surface of a rotating shaft and transmitting the resulting signal is unsuitable for serial deployment due to technical and economic constraints. An alternative method based on fiber-optic strain sensors placed on the stationary outer surface of the gearbox ring gear has been proposed. Like shaft torsion, the radial deformation of the ring gear is proportionate to the rotor torque. Placing the sensors on a stationary component is a cost-effective alternative for serial implementation because the need for complex and expensive data transfer via wireless transmission or a slip ring is eliminated. In this paper, we present the results of an extensive field experiment conducted to evaluate the torque measurement accuracy of this novel sensing solution installed on the gearbox of a Gamesa G97 2-MW wind turbine at the National Renewable Energy Laboratory's Flatirons Campus. Torque measurements derived from fiber-optic strain sensors placed on the ring gear of the planetary stage are compared to conventional torque measurements from strain gauges placed on the main shaft. Two different torque estimation data processing methods were evaluated, with the method based on operational deflection shapes providing the most accurate results with an average normalized root mean square error below 0.7% for a load revolution distribution analysis. The effect of operating conditions on the torque estimate was also investigated, and the third planet-passing operational deflection shape was found to be the least sensitive to nontorque load-related effects. The fiber-optic strain sensors' successful operation during the complete test campaign has demonstrated a robust and accurate solution for fleet-wide enhanced gearbox remaining useful life estimation.

17 WIND ENERGY↗
DOE OSTI2022

Efficient co-solution of time step size and independent state in simulations of fluid-driven fracture propagation with embedded meshes

Here we present an efficient time-continuation scheme for fluid-driven fracture propagation problems in the extended finite element method framework. The approach applies a monolithic solution strategy to a fully coupled and implicit approximation of hydro-mechanical systems in conjunction with simultaneous linear elastic propagation of multiple fractures. At the end of each time step, the process ensures that the weakest fracture tip is in an equilibrium propagation regime. Furthermore, the solution process provides an initialization procedure for the newly created fracture spaces and an a priori estimate of the stress intensity factor growth rate, improving simulation robustness, and efficiency. The solution process is validated using the Kristianovich-Geertsma-de Klerk analytical solution under the toughness- and viscosity-dominated regimes. It is also extended to and demonstrated on problems with multiple fractures undergoing simultaneous propagation with stress shadow interactions. Numerical examples demonstrate that the solution process can reduce the required computational cost by one order of magnitude compared to other existing methods.

42 ENGINEERING↗
DOE OSTI2021

Towards high data-rate diffusive molecular communications: A review on performance enhancement strategies

Diffusive molecular communications (DiMC) have recently gained attention as a candidate for nano- to micro- and macro-scale communications due to its simplicity and energy efficiency. As signal propagation is solely enabled by Brownian motion mechanics, DiMC faces severe inter-symbol interference (ISI), which limits reliable and high data-rate communications. Herein, recent literature on DiMC performance enhancement strategies is surveyed; key research directions are identified. Signaling design and associated design constraints are presented. Here, studies on fundamental information theoretic limits of DiMC channel are reviewed. Classical and novel transceiver designs are discussed with an emphasis on methods for ISI mitigation and performance-complexity tradeoffs. Key parameter estimation strategies such as synchronization and channel estimation are considered in conjunction with asynchronous and timing error robust receiver methods. Finally, source and channel coding in the context of DiMC is presented.

42 ENGINEERING↗
DOE OSTI2022

How to avoid multiple scattering in strongly scattering SANS and USANS samples

Small Angle Neutron Scattering (SANS) and Ultra Small Angle Neutron Scattering (USANS) are the only available experimental techniques to provide seamless non-destructive measurements of the geometry of the accessible and inaccessible pore structure of rocks from sub-nanopore size to the scale of macropores. They have therefore become the measurement of choice for tight reservoir rocks such as organic rich shales. A simplifying assumption in the analysis is, however, that during the path of neutrons through the sample each neutron is only scattered once. Shales are samples with a high scattering power and Multiple Scattering (MS) may occur which requires special modelling for deconvolution of the results. The approach to avoid MS is to simply reduce the sample thickness to <0.15–0.5 mm. Here, in this work, we present a systematic method on wavelength selection and preparation of samples to optimise extraction of microstructural data and minimise parasitic errors. Experimentally measured SAS transmission (TSAS) values are used as a practical criterion for estimation of the extent of MS. Generous beamtime allocations allowed robust testing revealing that sample thicknesses can be twice as thick as predicted using the standard protocol. Analysing thicker samples is particularly beneficial for statistically relevant characterisation of heterogeneous samples making the new protocol the method of choice for such samples.

(U)SANS↗
DOE OSTI2024

Numerical Simulation of Light to Heat Conversion by Plasmonic Nanoheaters

Plasmonic nanoparticles are widely recognized as photothermal conversion agents, i.e., nanotransducers or nanoheaters. Translation of these materials into practical applications requires quantitative analyses of their photothermal conversion efficiencies (η). However, the value of η obtained for different materials is dramatically influenced by the experimental setup and method of calculation. Here, we evaluate the most common methods for estimating η (Roper’s and Wang’s) and compare these with numerical estimates using the simulation software ANSYS. Experiments were performed with colloidal gold nanorod solutions suspended in a hanging droplet irradiated by an 808 nm diode laser and monitored by a thermal camera. The ANSYS simulations accounted for both heating and evaporation, providing η values consistent with the Wang method but higher than the Roper approach. This study details methods for estimating the photothermal efficiency and finds ANSYS to be a robust tool where experimental constraints complicate traditional methods.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

SANS quantification of bound water in water-soluble polymers across multiple concentration regimes

Contrast-variation small-angle neutron scattering (CV-SANS) is a widely used technique for quantifying hydration water in soft matter systems, but it is predominantly applied in the dilute regime or for systems with a well-defined structure factor. Here, CV-SANS was used to quantify the number of hydration water molecules associating with three water-soluble polymers with different critical solution temperatures and types of water–solute interactions in dilute, semidilute, and concentrated solution through the exploration of novel methods of data fitting and analysis. Multiple SANS fitting workflows with varying levels of model assumptions were evaluated and compared to give insight into SANS model selection. These fitting pathways ranged from general, model-free algorithms to more standard form and structure factor fitting. In addition, Monte Carlo bootstrapping was evaluated as a method to estimate parameter uncertainty through simulation of technical replicates. The most robust fitting workflow for dilute solutions was found to be form factor fitting without CV-SANS ( i.e. polymer in 100% D 2 O). For semidilute and concentrated solutions, while the model-free approach can be mathematically defined for CV-SANS data, the addition of a structure factor imposes physical constraints on the optimization problem, suggesting that the optimal fitting pathway should include appropriate form and structure factor models. The measured hydration numbers were consistent with the number of tightly bound water molecules associated with each monomer unit, and the concentration dependence of the hydration number was largely governed by the chemistry-specific interactions between water and polymer. Polymers with weaker water–polymer interactions ( i.e. those with fewer hydration water molecules) were found to have more bound water at higher concentrations than those with stronger water–polymer interactions due to the increase in the number of forced water–polymer contacts in the concentrated system. This SANS-based method to count hydration water molecules can be applied to polymers in any concentration regime, which will lead to improved understanding of water–polymer interactions and their impact on materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Novel angular velocity estimation technique for plasma filaments

Magnetic field aligned filaments such as blobs and edge localized mode filaments carry significant amounts of heat and particles to the plasma facing components and they decrease their lifetime. The dynamics of these filaments determine at least a part of the heat and particle loads. These dynamics can be characterized by their translation and rotation. In this paper, we present an analysis method novel for fusion plasmas, which can estimate the angular velocity of the filaments on frame-by-frame time resolution. After pre-processing, the frames are two-dimensional (2D) Fourier-transformed, then the resulting 2D Fourier magnitude spectra are transformed to log-polar coordinates, and finally the 2D cross-correlation coefficient function (CCCF) is calculated between the consecutive frames. The displacement of the CCCF’s peak along the angular coordinate estimates the angle of rotation of the most intense structure in the frame. Further, the proposed angular velocity estimation method is tested and validated for its accuracy and robustness by applying it to rotating Gaussian-structures. The method is also applied to gas-puff imaging measurements of filaments in National Spherical Torus Experiment plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Spatiotemporal Variability in Wind Turbine Blade Leading Edge Erosion

Wind turbine blade leading edge erosion (LEE) reduces energy production and increases wind energy operation and maintenance costs. Degradation of the blade coating and ultimately damage to the underlying blade structure are caused by collisions of falling hydrometeors with rotating blades. The selection of optimal methods to mitigate/reduce LEE are critically dependent on the rates of coating fatigue accumulation at a given location and the time variance in the accumulation of material stresses. However, no such assessment currently exists for the United States of America (USA). To address this research gap, blade coating lifetimes at 883 sites across the USA are generated based on high-frequency (5-min) estimates of material fatigue derived using a mechanistic model and robust meteorological measurements. Results indicate blade coating failure at some sites in as few as 4 years, and that the frequency and intensity of material stresses are both highly episodic and spatially varying. Time series analyses indicate that up to one-third of blade coating lifetime is exhausted in just 360 5-min periods in the Southern Great Plains (SGP). Conversely, sites in the Pacific Northwest (PNW) exhibit the same level of coating lifetime depletion in over three times as many time periods. Thus, it may be more cost-effective to use wind turbine deregulation (erosion-safe mode) for damage reduction and blade lifetime extension in the SGP, while the application of blade leading edge protective measures may be more appropriate in the PNW. Annual total precipitation and mean wind speed are shown to be poor predictors of blade coating lifetime, re-emphasizing the need for detailed modeling studies such as that presented herein.

Pryor, Sara C. (ORCID:0000000348473440)↗
DOE OSTI2022

Early arrival waveform inversion using data uncertainties and matching filters with application to near-surface seismic refraction data

We develop an early arrival waveform inversion (EAWI) technique for high-resolution near-surface velocity estimation by iteratively updating the P-wave velocity model to minimize the difference between the observed and calculated seismic refraction data. Traditional EAWI uses a least-squares penalty function and an acoustic forward-modeling engine. Conventional least-squares error is sensitive to data with low signal-to-noise ratio (S/N) and iterations of EAWI stop at a local-minimum data misfit or at the preassigned maximum number of iterations. These stopping criteria can result in overfitting the data. In addition, fitting the elastic field data with an acoustic modeling engine can introduce artifacts in velocity estimation, especially in land data with significant elastic effects. To overcome these challenges, we develop a robust EAWI (REAWI) method by (1) incorporating the data uncertainties into the penalty function and (2) mitigating the elastic effects using a matching filter workflow. The data uncertainties are estimated from waveform reciprocal errors. When full-waveform reciprocity is not available, trace interpolation is applied. The proposed method prevents closely fitting data with low S/N, avoids overall overfitting by stopping the iterations when a normalized chi-square ([Formula: see text]) waveform misfit of one is achieved, and is less affected by elastic effects. Numerical examples and application to near-surface refraction data at a groundwater contamination site suggest that the final REAWI models are more accurate than the corresponding EAWI models, at the same level of misfit. This is the first known application of a matching filter workflow to real land data. The final REAWI models satisfy an appropriate misfit between the real data and predicted elastic P-wave data, making this approach in this respect equivalent to elastic waveform inversion. We also develop a method to analyze model constraint by examining the energy of the wavefield Fréchet derivative thereby avoiding the influence of the data residuals in traditional Fréchet kernels.

Geochemistry & Geophysics↗
DOE OSTI2020

Extinction Dynamics of the Foot-and-Mouth Disease Virus Carrier State Under Natural Conditions

Foot-and-mouth disease (FMD) is one of the most economically important livestock diseases worldwide. Following the clinical phase of FMD, a large proportion of ruminants remain persistently infected for extended periods. Although extinction of this carrier state occurs continuously at the animal and population levels, studies vary widely in their estimates of the duration of persistent infection. There is a need for robust statistical models to capture the dynamics of persistent infection for the sake of guiding FMD control and trade policies. The goal of the current study was to develop and assess statistical models to describe the extinction of FMD virus (FMDV) persistent infection using data from primary longitudinal studies of naturally infected cattle and Asian buffalo in Vietnam and India. Specifically, accelerated failure time (AFT) models and generalized linear mixed models (GLMM) were developed to predict the probability of persistent infection in seropositive animals and identified carriers at the individual animal level at sequential time points after outbreaks. The primary studies were analyzed by country and combined using an individual-participant data meta-analysis approach. The models estimated similar trends in the duration of persistent infection for the study/species groups included in the analyses, however the significance of the trends differed between the models. The overall probabilities of persistent infection were similar as predicted by the AFT and GLMM models: 6 months: 99% (AFT) /80% (GLMM), 12 months: 51% (AFT) /32% (GLMM), 18 months: 6% (AFT) /5% (GLMM), 24 months: 0.8% (AFT) /0.6% (GLMM). These models utilizing diverse and robust data sets predict higher probabilities of persistence than previously published, suggesting greater endurance of carriers subsequent to an outbreak. This study demonstrates the utility of statistical models to investigate the dynamics of persistent infection and the importance of large datasets, which can be achieved by combining data from several smaller studies in meta-analyses. Results of this study enhance current knowledge of the FMDV carrier state and may inform policy decisions regarding FMDV persistent infection.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Combined Force-Frequency Sampling for Simulation of Systems Having Rugged Free Energy Landscapes.

An adaptive, machine learning-based sampling method is presented for simulation of systems having rugged, multidimensional free energy landscapes. The method's main strength resides in its ability to learn both from the frequency of visits to distinct states and the generalized force estimates that arise in a system as it evolves in phase space. This is accomplished by introducing a self-integrating artificial neural network, which generates an estimate of the free energy directly from its derivatives. The usefulness of the proposed combined approach is examined in the context of two concrete examples, namely, an alanine dipeptide molecule in water and a polymer diffusing through a narrow pore. This new method is found to be robust, faster, and more accurate than approaches that rely only on frequency-based or generalized force-based estimations. After combining the proposed approach with overfill protection and support for sparse data storage and training, the method is shown to be more effective than comparable, previously available techniques and capable of scaling efficiently to larger numbers of collective variables.

Sevgen, Emre↗
DOE OSTI2023

Novel method for accurately estimating membrane transport properties and mass transfer coefficients in reverse osmosis

Here, we present a simple and robust method to simultaneously characterize the water and salt permeability (A, B) of reverse osmosis (RO) membranes and mass transfer coefficient (k) in membrane modules. The proposed methodology comprises a set of RO experiments performed at different operating pressures or stages. The measured water and salt fluxes in each stage are simultaneously fitted to the RO transport equations by performing a non-linear regression, using A, B, and k as regression parameters. We first perform a systematic accuracy analysis of the proposed method across the full operational range of RO. The assessment shows that the method accuracy is substantially higher than current methods and increases with number of experimental stages and driving forces. This assessment is used to inform the design of an experimental protocol that minimizes errors in estimated A, B, and k. We then evaluate two commercial RO membranes following the new protocol. For both membranes, A and B parameters decrease by 17% and 15% from the dilute solution to seawater concentrations, whereas the k parameter remains constant. Our study demonstrates that the proposed method, informed by data-driven experimental designs, provides a new approach for accurately characterizing transport phenomenon in membrane processes with feeds of less than 100 g/L total dissolved solids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data-Driven Mean-Corrected Recursive Estimation-Based Optimal DER Dispatch for Distribution System Voltage Control

Recent advances in smart inverters offer opportunities to mitigate adverse grid impacts caused by high penetrations of distributed photovoltaics (PV) in distribution grids, such as voltage violations. Here, this paper proposes a novel measurement-driven optimal power flow (OPF)-based distributed energy resource management system (DERMS) voltage regulation via recursive sensitivity estimation informed coordinated control of distributed PV inverters. The proposed approach leverages available grid and controllable DER measurements, eliminating reliance on system model information while being adaptive and robust to volatile operating conditions. A mean-corrected recursive ridge regression (MCRRR) algorithm is proposed for sensitivity estimation, continuously refining the sensitivity model through a closed-form solution. It effectively manages varying grid operating conditions, such as changes in power injections and topology reconfiguration, to facilitate a time-varying update of the Load Sensitivity Factors (LSF). The proposed approach is formulated as a linear programming (LP) problem and is thus scalable to larger-scale distribution systems. Its effectiveness and efficiency are demonstrated on a realistic distribution feeder with high PV penetrations in Southern California, USA.

14 SOLAR ENERGY↗
DOE OSTI2020

Prediction of annual soil respiration from its flux at mean annual temperature

Accurately scaling soil respiration (SR, the soil-to-atmosphere flow of CO2) across time and space is important to constrain and understand ecosystem to global scale SR, a major terrestrial carbon flux to the atmosphere. Year-round SR measurements are however expensive and sometimes impossible to perform. Bahn et al. (2010) developed an approach to estimate annual SR (SRannual) from the flux measured at mean soil temperature (SRMAST), but the robustness of this approach needs to be evaluated in diverse ecosystem types and climatic conditions globally. We used a global soil respiration database (SRDB-V4, with 823 SR observations worldwide) to test the capability of SRMAST to predict SRannual. SRMAST estimated using a variety of methods all showed clear relationships with annual SRannual. Two single-rate methods (i.e., using the single SR rate most close to mean annual soil temperature, or the single SR rate most close to mean annual air temperature) showed the most pronounced divergence from the true SRannual, but errors significantly decreased when using multiple SR rates within 1 ? of the mean annual soil temperature to estimate SRMAST. SRannual was most closely correlated with SRMAST estimated via a Q10 relationship, but this method has a potential autocorrelation issue that we explore and discuss. Air temperature data are much more widely available than is soil temperature, and we found that SR at mean annual air temperature (SRMAAT) can be used to predict SRannual as well. This study builds on Bahn et al. (2010) to demonstrate that SR measured at both annual mean soil and air temperature can be used to predict annual SR, with well-quantified errors. This capability could be used to reduce SR measurement frequency required for estimating SRannual and greatly decrease cost, factors that are generally important but especially in lower-income countries and cold, inaccessible regions.

Soil respiration, temperature, modeling↗
DOE OSTI2023

Evaluating Retention Index Score Assumptions to Refine GC–MS Metabolite Identification

As metabolomics grows into a high-throughput and high demand research field, current metrics for the identification of small molecules in gas chromatography–mass spectrometry (GC–MS) still require manual verification. Though steps have been taken to improve scoring metrics by combining spectral similarity (SS) and retention index (RI), the problem persists. A large body of literature has analyzed and refined SS scores, but few studies have explicitly studied improvements to RI scores. Here, in this study, we examined whether uninvestigated assumptions of the RI score are valid and propose ways to improve them. Query RIs were matched to library RI with a generous window of ±35 to avoid unintentional removal of valid compound identifications. Each match was manually verified as a true positive (TP), true negative, or unknown. Metabolites with at least 30 TP identifications were included in downstream analyses, resulting in a total of 87 metabolites from samples of varying complexity and type (e.g., amino acid mixtures, human urine, fungal species, and so on.). Our results showed that the RI score assumptions of normality, consistent variance across metabolites, and a mean error centered at 0 are often violated. We demonstrated through a cross-validation analysis that modifying these underlying assumptions according to empirical metabolite-specific distributions improved the TP and negative rankings. Further, we statistically determined the minimum number of samples required to estimate distributional parameters for scoring metrics. Overall, this work proposes a robust statistical pipeline to reduce the time bottleneck of metabolite identification by improving RI scores and thus minimize the effort to complete manual verification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗