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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Optimization of measurements with pressure sensitive paints

Use of luminescent paints for the measurement of global pressures on wind tunnel model surfaces requires a full understanding of the inherent accuracy of the technique. Theoretical emission of the paint luminophor follows the well known Stern-Volmer relation. Inherent in this relation are fundamental limits to achievable sensitivity and accuracy. Equations for relative error in pressure as a function of relative signal intensity (emittance), relative error in pressure as a function of pressure, and the relationship between sensitivity and pressure are derived and represented graphically.

Oglesby, Donald M.↗
NASA NTRS2018

MODIS Collection 6 MAIAC Algorithm

This paper describes the latest version of the algorithm MAIAC (Multi-Angle Implementation of Atmospheric Correction) used for processing the MODIS (Moderate-resolution Imaging Spectroradiometer) Collection6 data record. Since initial publication in 2011-2012, MAIAC has changed considerably to adapt to global processing and improve cloud/snow detection, aerosol retrievals and atmospheric correction of MODIS data. The main changes include (1) transition from a 25 to 1 km scale for retrieval of the spectral regression coefficient (SRC) which helped to remove occasional blockiness at 25 km scale in the aerosol optical depth (AOD) and in the surface reflectance, (2) continuous improvements of cloud detection, (3) introduction of smoke and dust tests to discriminate absorbing fine- and coarse mode aerosols, (4) adding over-water processing, (5) general optimization of the LUT (LookUp-Table)-based radiative transfer for the global processing, and others. MAIAC provides an interdisciplinary suite of atmospheric and land products, including cloud mask (CM), column water vapor (CWV), AOD at 0.47 and 0.55 m, aerosol type (background, smoke or dust) and fine-mode fraction over water; spectral bidirectional reflectance factors (BRF), parameters of Ross-thick Lisparse (RTLS) bidirectional reflectance distribution function (BRDF) model and instantaneous albedo. For snow-covered surfaces, we provide subpixel snow fraction and snow grain size. All products come in standard HDF4 (software library) format at 1 km resolution, except for BRF, which is also provided at 500 m resolution on a sinusoidal grid adopted by the MODIS Land team. All products are provided on per-observation basis in daily files except for the BRDF/Albedo product, which is reported every 8 days. Because MAIAC uses a time series approach, BRDF/Albedo is naturally gap-filled over land where missing values are filled-in with results from the previous retrieval. While the BRDF model is reported for MODIS Land bands 1-7 and ocean band 8, BRF is reported for both land and ocean bands 1-12. This paper focuses on MAIAC cloud detection, aerosol retrievals and atmospheric correction and describes MCD19 data products and quality assurance (QA) flags.

MAIAC Algorithm↗
DOE OSTI2024

Morphological Modulation of TiO 2 Nanotube via Optimal Anodization Condition for Solar Water Oxidation

With the depletion of fossil fuels and the rising global demand for energy, photoelectrochemical (PEC) water splitting presents a promising solution to avert an energy crisis. Titanium dioxide (TiO 2 ), an n -type semiconductor, has gained popularity as a photoanode due to its remarkable PEC properties. Nevertheless, inherent challenges such as a wide band gap (~3.2 eV), charge recombination, and slow oxygen evolution reaction (OER) rates at the surface limit its practical application by constraining light absorption. To overcome these limitations, we have developed TiO 2 nanotubes (NTs) using a facile anodization method. This study examines the impact of anodization growth parameters on solar water oxidation performance. Specifically, TiO 2 NTs with modified anodization time (referred to as TiO 2 -6) showed a 3.5-fold increase in photocurrent density compared to the as-grown TiO 2 NTs. Furthermore, electrochemical analyses, such as electrochemical impedance spectroscopy (EIS), indicated a significant decrease in charge transfer resistance following the adjustment of on-off anodization time. Additionally, the TiO 2 -6 photoanode demonstrated a higher electrochemically active surface area (ECSA) than other samples. Therefore, optimal nanostructuring parameters are crucial for enhancing the PEC properties of TiO 2 NTs. Overall, our findings offer valuable insights for fabricating high-quality TiO 2 NTs photoanodes, contributing to developing efficient PEC systems for sustainable energy production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Near-optimal strategies for sub-decimeter satellite tracking with GPS

Decimeter tracking of low Earth orbiters using differential Global Positioning System (GPS) techniques is discussed. A precisely known global network of GPS ground receivers and a receiver aboard the user satellite are needed, and all techniques simultaneously estimate the user and GPS satellite orbits. Strategies include a purely geometric, a fully dynamic, and a hybrid strategy. The last combines dynamic GPS solutions with a geometric user solution. Two powerful extensions of the hybrid strategy show the most promise. The first uses an optimized synthesis of dynamics and geometry in the user solution, while the second uses a gravity adjustment method to exploit data from repeat ground tracks. These techniques promise to deliver subdecimeter accuracy down to the lowest satellite altitudes.

Yunck, Thomas P.↗
DOE OSTI2017

Uncertainty propagation through an aeroelastic wind turbine model using polynomial surrogates

Polynomial surrogates are used to characterize the energy production and lifetime equivalent fatigue loads for different components of the DTU 10 MW reference wind turbine under realistic atmospheric conditions. The variability caused by different turbulent inflow fields are captured by creating independent surrogates for the mean and standard deviation of each output with respect to the inflow realizations. A global sensitivity analysis shows that the turbulent inflow realization has a bigger impact on the total distribution of equivalent fatigue loads than the shear coefficient or yaw miss-alignment. The methodology presented extends the deterministic power and thrust coefficient curves to uncertainty models and adds new variables like damage equivalent fatigue loads in different components of the turbine. These surrogate models can then be implemented inside other work-flows such as: estimation of the uncertainty in annual energy production due to wind resource variability and/or robust wind power plant layout optimization. It can be concluded that it is possible to capture the global behavior of a modern wind turbine and its uncertainty under realistic inflow conditions using polynomial response surfaces. In conclusion, the surrogates are a way to obtain power and load estimation under site specific characteristics without sharing the proprietary aeroelastic design.

17 WIND ENERGY↗
DOE OSTI2026

Metabolic rewiring and biomass redistribution enable optimized mixotrophic growth in Chlamydomonas

Aquatic photosynthetic systems account for approximately one-half of all global carbon assimilation and could be a significant source of renewable fuels and feedstocks. However, rapid growth and biomass production in algae have not always translated into high product yields, partly because central metabolism is context specific, with metabolic fluxes being influenced by nutrient conditions and other environmental factors. In the green microalga Chlamydomonas reinhardtii (Chlamydomonas), mixotrophic cultures (acetate + light) grow far faster than phototrophic (light only) or heterotrophic (acetate + dark) cultures, even though acetate partially suppresses photosynthesis. Here, an isotopic dilution strategy with unlabeled acetate was combined with 13 CO 2 transient labeling to perform isotopically nonstationary metabolic flux analysis (INST-MFA) and to directly compare autotrophic and mixotrophic metabolism in Chlamydomonas supported by data from transcriptomics, proteomics, and metabolomics. INST-MFA indicated that acetate induces a synergistic rewiring of metabolism, conserving carbon by using the glyoxylate cycle and suppressing gluconeogenesis, the latter of which was discordant with omics results and prior models. Additionally, our data provide a plausible rationale for the well-known suppression of photosynthesis by acetate. We propose that reduced total protein content in mixotrophic versus phototrophic cells, much of which is attributed to reduced levels of photosynthetic proteins, decreases the costly metabolic burden of protein synthesis and represents a growth rate optimization strategy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Cell-free prototyping enables implementation of optimized reverse β-oxidation pathways in heterotrophic and autotrophic bacteria

Abstract Carbon-negative synthesis of biochemical products has the potential to mitigate global CO 2 emissions. An attractive route to do this is the reverse β-oxidation (r-BOX) pathway coupled to the Wood-Ljungdahl pathway. Here, we optimize and implement r-BOX for the synthesis of C4-C6 acids and alcohols. With a high-throughput in vitro prototyping workflow, we screen 762 unique pathway combinations using cell-free extracts tailored for r-BOX to identify enzyme sets for enhanced product selectivity. Implementation of these pathways into Escherichia coli generates designer strains for the selective production of butanoic acid (4.9 ± 0.1 gL −1 ), as well as hexanoic acid (3.06 ± 0.03 gL −1 ) and 1-hexanol (1.0 ± 0.1 gL −1 ) at the best performance reported to date in this bacterium. We also generate Clostridium autoethanogenum strains able to produce 1-hexanol from syngas, achieving a titer of 0.26 gL −1 in a 1.5 L continuous fermentation. Our strategy enables optimization of r-BOX derived products for biomanufacturing and industrial biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Numerical Investigation of a Gasoline-Like Fuel in a Heavy-Duty Compression Ignition Engine Using Global Sensitivity Analysis

Fuels in the gasoline auto-ignition range (Research Octane Number (RON) > 60) have been demonstrated to be effective alternatives to diesel fuel in compression ignition engines. Such fuels allow more time for mixing with oxygen before combustion starts, owing to longer ignition delay. Moreover, by controlling fuel injection timing, it can be ensured that the in-cylinder mixture is “premixed enough” before combustion occurs to prevent soot formation while remaining “sufficiently inhomogeneous” in order to avoid excessive heat release rates. Gasoline compression ignition (GCI) has the potential to offer diesel-like efficiency at a lower cost and can be achieved with fuels such as low-octane straight run gasoline which require significantly less processing in the refinery compared to today’s fuels. To aid the design and optimization of a compression ignition (CI) combustion system using such fuels, a global sensitivity analysis (GSA) was conducted to understand the relative influence of various design parameters on efficiency, emissions and heat release rate. The design parameters included injection strategies, exhaust gas recirculation (EGR) fraction, temperature and pressure at intake valve closure and injector configuration. These were varied simultaneously to achieve various targets of ignition timing, combustion phasing, overall burn duration, emissions, fuel consumption, peak cylinder pressure and maximum pressure rise rate. The baseline case was a three-dimensional closed-cycle computational fluid dynamics (CFD) simulation with a sector mesh at medium load conditions. Eleven design parameters were considered and ranges of variation were prescribed to each of these. These input variables were perturbed in their respective ranges using the Monte Carlo (MC) method to generate a set of 256 CFD simulations and the targets were calculated from the simulation results. GSA was then applied as a screening tool to identify the input parameters having the most significant impact on each target. The results were further assessed by investigating the impact of individual parameter variations on the targets. Overall, it was demonstrated that GSA can be an effective tool in understanding parameters sensitive to a low temperature combustion concept with novel fuels.

Pal, Pinaki↗
NASA NTRS2020

Building a standardized Observing System Simulation Experiment (OSSE) framework for Mars

We advocate that the Decadal Survey recommends the NASA Science Mission Directorate to develop a rigorous Observing System Simulation Experiment (OSSE) framework for Mars, to optimize future atmospheric observations. Atmospheric conditions on Mars are a potential hazard source for landing missions. Errors in the estimates of atmospheric density profiles, inadequate knowledge of wind vertical structure and dust concentration as a function of height are likely causes of uncertainty at the landing site on the order of kilometers. An operational real-time weather forecasting capability for Mars would reduce such uncertainties, carrying enormous benefits to future robotic missions, and would be an invaluable prerequisite for human missions.A real-time forecasting capability relies upon three fundamental components: a critical mass of observing systems, a data assimilation system (DAS), and a global forecast model. The DAS allows the model to ingest the data effectively, optimizing the observational information content,and transforming them into a gridded representation of the atmosphere at a given time, called an ‘analysis’. The analysis is the best estimate of the atmospheric state for that time, and also represents a set of ‘initial conditions’ from which a global model can be initialized, to predict a future state of the atmosphere. The connection between analysis and forecast represents the foundation of modern weather forecasting. However, from the point of view of a forecast system,not all observations are equally impactful, partially because of the problem of “observational error correlation”, one important research topic in data assimilation development. For the Earth, partly due to the spontaneous and deregulated development of observations and forecast capabilities worldwide for more than half a century,the use of observations in contemporary operational forecast systems is suboptimal, with many potentially useful data being underutilized. On the contrary, Mars atmospheric scientists are in the unique situation of designing the next-generation observing systems by learning from the experience gathered on the Earth, so as to assure that the future instruments are specifically optimized to give the maximum benefit to a future weather forecast capability.An immensely powerful tool that has been firmly established by atmospheric scientists on the Earth is represented by a properly designed OSSE framework. A realistic OSSE framework cannot only quantify the benefit of future data types, be them surface based or space borne, but can also help design and optimize an entire observational network. Furthermore, OSSEs can provide deep insights into an atmosphere’s behavior, by addressing conceptual problems of its intrinsic predictability and delineating the regions or features of the atmosphere which are more sensitive to additional data and would benefit from a denser sampling. The difficulties posed by OSSEs are fundamentally different for Earth and Mars. For Earth, the enormous data volume imposes a tremendous constraint on any innovation in the observing systems: it is very hard for a single sensor to impact the skill. For Mars, the problem is the opposite: almost any additional instrument will exert some impact. However, OSSEs can help to evaluate the cost/benefit for every sensor and suggest optimal data configuration and density.The purpose of this white paper is to provide an introduction to a rigorously designed OSSE framework, explain the underlying problems and challenges, and engage the Mars community to collaborate with Earth Atmospheric scientists in order to develop a joint-OSSE framework for Mars with the largest consensual basis possible. An OSSE infrastructure would increase the understanding of the Martian atmosphere, would help NASA to optimize instrument specifications and orbit choice, providing the maximium benefit for a given expenditure of resources, and could even help establishing a roadmap for a future real-time weather forecasting capability.

Oreste Reale↗
NASA NTRS2023

Optimal Estimation Inversion of Ionospheric Electron Density from GNSS-POD Limb Measurements: Part I-Algorithm and Morphology

GNSS-LEO radio links from Precise Orbital Determination (POD) and Radio Occultation (RO) antennas have been used increasingly in characterizing the global 3D distribution and variability of ionospheric electron density (N e ). In this study, we developed an optimal estimation (OE) method to retrieve N e profiles from the slant total electron content (hTEC) measurements acquired by the GNSS-POD links at negative elevation angles (ε < 0°). Although both OE and onion-peeling (OP) methods use the Abel weighting function in the N e inversion, they are significantly different in terms of performance in the lower ionosphere. The new OE results can overcome the large N e oscillations, sometimes negative values, seen in the OP retrievals in the E-region ionosphere. In the companion paper in this Special Issue, the HmF2 and NmF2 from the OE retrieval are validated against ground-based ionosondes and radar observations, showing generally good agreements in NmF2 from all sites. Nighttime hmF2 measurements tend to agree better than the daytime when the ionosonde heights tend to be slightly lower. The OE algorithm has been applied to all GNSS-POD data acquired from the COSMIC-1 (2006–2019), COSMIC-2 (2019–present), and Spire (2019–present) constellations, showing a consistent ionospheric N e morphology. The unprecedented spatiotemporal sampling of the ionosphere from these constellations now allows a detailed analysis of the frequency–wavenumber spectra for the N e variability at different heights. In the lower ionosphere (~150 km), we found significant spectral power in DE1, DW6, DW4, SW5, and SE4 wave components, in addition to well-known DW1, SW2, and DE3 waves. In the upper ionosphere (~450 km), additional wave components are still present, including DE4, DW4, DW6, SE4, and SW4. The co-existence of eastward- and westward-propagating wave4 components implies the presence of a stationary wave4 (SPW4), as suggested by other earlier studies. Further improvements to the OE method are proposed, including a tomographic inversion technique that leverages the asymmetric sampling about the tangent point associated with GNSS-LEO links.

GNSS constellation↗
DOE OSTI2020

Protein intake is more stable than carbohydrate or fat intake across various US demographic groups and international populations

The optimal macronutrient composition of the diet is controversial and many adults attempt to regulate the intake of specific macronutrients for various health-related reasons. The objective was to compare stability and ranges of intakes of different macronutrients across diverse adult populations in the USA and globally. US dietary intake data from NHANES 2009–2014 were used to determine macronutrient intake as a percentage of total energy intake. Variability in macronutrient intake was estimated by calculating the difference between 75th and 25th percentile (Q3–Q1) IQRs of macronutrient intake distributions. In addition, intake data from 13 other countries with per capita gross domestic product (GDP) over $10,000 US dollars (USD) were used to assess variability of intake internationally since there are large differences in types of foods consumed in different countries. Protein, carbohydrate, and fat intake (NHANES 2009–2014) was 15.7 ± 0.1, 48.1 ± 0.1, and 32.9 ± 0.1% kcal, respectively, in US adults. The IQR of protein intake distribution (3.73 ± 0.11% kcal) was 41% of carbohydrate intake distribution (9.18 ± 0.20% kcal) and 58% of fat intake distribution (6.40 ± 0.14% kcal). The IQRs of carbohydrate and fat intake distributions were significantly (P <0.01) influenced by age and race; however, the IQR of protein intake was not associated with demographic and lifestyle factors including sex, race, income, physical activity, and body weight. International mean protein intake was 16.3 ± 0.2% kcal, similar to US intake, and there was less variation in protein than carbohydrate or fat intake. Protein intake of the US population and multiple international populations, regardless of demographic and lifestyle factors, was consistently ~16% of total energy, suggesting biological control mechanism(s) tightly regulate protein intake and, consequently, influence intake of other macronutrients and food constituents. Substantial differences in intake of the other macronutrients observed in US and international populations had little influence on protein intake. This trial was registered at the ISRCTN registry as ISRCTN46157745

dietary preferences↗
DOE OSTI2015

Optimal stomatal behaviour around the world

Stomatal conductance (g s ) is a key land-surface attribute as it links transpiration, the dominant component of global land evapotranspiration, and photosynthesis, the driving force of the global carbon cycle. Despite the pivotal role of g s in predictions of global water and carbon cycle changes, a global-scale database and an associated globally applicable model of g s that allow predictions of stomatal behaviour are lacking. Here, we present a database of globally distributed g s obtained in the field for a wide range of plant functional types (PFTs) and biomes. We find that stomatal behaviour differs among PFTs according to their marginal carbon cost of water use, as predicted by the theory underpinning the optimal stomatal model 1 and the leaf and wood economics spectrum 2,3 . We also demonstrate a global relationship with climate. In conclusion, these findings provide a robust theoretical framework for understanding and predicting the behaviour of g s across biomes and across PFTs that can be applied to regional, continental and global-scale modelling of ecosystem productivity, energy balance and ecohydrological processes in a future changing climate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Doppler lidar for measurement of atmospheric wind fields

Measurements of wind fields in the earth's troposphere with daily global coverage is widely considered as a significant advance for forecasting and transport studies. For optimal use by NWP (Numerical Weather Prediction) models the horizontal and vertical resolutions should be approximately 100 km and 1 km, respectively. For boundary layer studies vertical resolution of a few hundred meters seems essential. Earth-orbiting Doppler lidar has a unique capability to measure global winds in the troposphere with the high vertical resolution required. The lidar approach depends on transmission of pulses with high spectral purity and backscattering from the atmospheric aerosol particles or layered clouds to provide a return signal. Recent field measurement campaigns using NASA research aircraft have resulted in collection of aerosol and cloud data which can be used to optimize the Doppler lidar instrument design and measurement strategy.

Menzies, Robert T.↗
NASA NTRS2013

Flight Test Results of an Angle of Attack and Angle of Sideslip Calibration Method Using Output-Error Optimization

As part of a joint partnership between the NASA Aviation Safety Program (AvSP) and the University of Tennessee Space Institute (UTSI), research on advanced air data calibration methods has been in progress. This research was initiated to expand a novel pitot-static calibration method that was developed to allow rapid in-flight calibration for the NASA Airborne Subscale Transport Aircraft Research (AirSTAR) facility. This approach uses Global Positioning System (GPS) technology coupled with modern system identification methods that rapidly computes optimal pressure error models over a range of airspeed with defined confidence bounds. Subscale flight tests demonstrated small 2-σ error bounds with significant reduction in test time compared to other methods. Recent UTSI full scale flight tests have shown airspeed calibrations with the same accuracy or better as the Federal Aviation Administration (FAA) accepted GPS 'four-leg' method in a smaller test area and in less time. The current research was motivated by the desire to extend this method for inflight calibration of angle of attack (AOA) and angle of sideslip (AOS) flow vanes. An instrumented Piper Saratoga research aircraft from the UTSI was used to collect the flight test data and evaluate flight test maneuvers. Results showed that the output-error approach produces good results for flow vane calibration. In addition, maneuvers for pitot-static and flow vane calibration can be integrated to enable simultaneous and efficient testing of each system.

Siu, Marie-Michele↗
DOE OSTI2020

A Novel Active Optimization Approach for Rapid and Efficient Design Space Exploration Using Ensemble Machine Learning

In this work, a novel design optimization technique based on active learning, which involves dynamic exploration and exploitation of the design space of interest using an ensemble of machine learning algorithms, is presented. In this approach, a hybrid methodology incorporating an explorative weak learner (regularized basis function model) that fits high-level information about the response surface and an exploitative strong learner (based on committee machine) that fits finer details around promising regions identified by the weak learner is employed. For each design iteration, an aristocratic approach is used to select a set of nominees, where points that meet a threshold merit value as predicted by the weak learner are selected for evaluation. In addition to these points, the global optimum as predicted by the strong learner is also evaluated to enable rapid convergence to the actual global optimum once the most promising region has been identified by the optimizer. Additionally, this methodology is first tested by applying it to the optimization of a two-dimensional multi-modal surface and, subsequently, to a complex internal combustion (IC) engine combustion optimization case with nine control parameters related to fuel injection, initial thermodynamic conditions, and in-cylinder flow. It is found that the new approach significantly lowers the number of function evaluations that are needed to reach the optimum design configuration (by up to 80%) when compared to conventional optimization techniques, such as particle swarm and genetic algorithm-based optimization techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Performance of biologically inspired algorithms tuned on TiO 2 nanoparticle benchmark system

Biologically inspired optimization algorithms (BIOA), such as particle swarm optimization (PSO) and differential evolution (DE), are often applied to a specific problem with the tacit assumptions that each algorithm will have a unique set of “ideal” tuning parameters that provide “best” performance, and that, once tuned, two different optimization algorithms ought to exhibit distinct performance. This work tests those assumptions by systematically comparing PSO and DE applied to identify stable and metastable configurations of a benchmark system, a titania dimer Ti 2 O 4 , whose energy is described by a modified Matsui-Akaogi pairwise potential. The hypotheses (H) are formally expressed as: (H1) for both PSO and DE there exists a unique, optimal set of tuning parameters that maximize its performance on a given problem; (H2) when running two different BIOAs, one algorithm must demonstrate superior performance over the other. By identifying and studying an approximate Pareto-optimal set of tuning parameters for DE and PSO, H1 is shown to be strictly false for DE, and tentatively false for PSO, while H2 is shown to be false with respect to certain statistics. Here, we further investigate the correlations between key tuning parameters and algorithm performance. Our conclusion may be implemented to further optimize and develop BIOAs applied to materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optimization of Asynchronous Communication Operations through Eager Notifications

UPC++ is a C++ library implementing the Asynchronous Partitioned Global Address Space (APGAS) model. We propose an enhancement to the completion mechanisms of UPC++ used to synchronize communication operations that is designed to reduce overhead for on-node operations. Our enhancement permits eager delivery of completion notification in cases where the data transfer semantics of an operation happen to complete synchronously, for example due to the use of shared-memory bypass. This semantic relaxation allows removing significant overhead from the critical path of the implementation in such cases. We evaluate our results on three different representative systems using a combination of microbenchmarks and five variations of the the HPCChallenge RandomAccess benchmark implemented in UPC++ and run on a single node to accentuate the impact of locality. We find that in RMA versions of the benchmark written in a straightforward manner (without manually optimizing for locality), the new eager notification mode can provide up to a 25% speedup when synchronizing with promises and up to a 13.5x speedup when synchronizing with conjoined futures. We also evaluate our results using a graph matching application written with UPC++ RMA communication, where we measure overall speedups of as much as 11% in single-node runs of the unmodified application code, due to our transparent enhancements.

Kamil, Amir↗
DOE OSTI2025

The Power of Many: An Ensemble Approach to Spectral Similarity

Quantifying the similarity between two mass spectra─a known reference mass spectrum and an unidentified sample mass spectrum─is at the heart of compound identification workflows in gas chromatography–mass spectrometry (GC-MS). The reference spectrum most like the sample is assigned as its identification (provided some quantitative similarity threshold is met, e.g., 80%) and thus accurately measuring similarity is essential. Significant research has gone toward developing metrics for this purpose, each of which has attempted to improve upon existing methods by incorporating GC-MS-specific information (e.g., peak ratios or retention times) or adopting various statistical and algorithmic frameworks. While this active development has led to a plethora of similarity metrics with demonstrated value across different contexts, the unfortunate consequence has been confusion surrounding which metric should be used as a global standard. No such metric is currently accepted as the standard method because different metrics have demonstrated optimal performance in different contexts. In this work, we propose an ensemble approach to spectral similarity scoring that combines the collective information from across existing similarity metrics to form an improved, globally representative similarity metric as a step toward establishing a global standard method. In conclusion, the resulting ensemble metrics are evaluated on over 88,000 spectra of varying complexity and demonstrate improved abilities to accurately rank the correct reference spectrum as the top-matching candidate for a sample relative to the rankings generated by individual similarity scores.

Carbohydrates↗