Results for “Identification” — Page 7

DOE OSTI2025

Assessing the Impact of Measurement Precision on Metabolite Identification Probability in Multidimensional Mass Spectrometry-Based, Reference-Free Metabolomics

Identification of compounds with minimal ambiguity remains a central challenge in mass spectrometry-based metabolomics. Conventional compound identification relies on comparing analytical signatures (e.g., mass-to-charge ratio, collision cross section, tandem mass spectra) against reference data obtained from measurements of authentic chemical standards. The breadth of annotatable compounds using this approach is necessarily limited by availability of authentic standards, analytical throughput, and resolving power of the separations that underly the measurements. The maturation of computational methods, both theory-driven and artificial intelligence/machine learning-based, for prediction of various molecular properties relevant to multidimensional mass spectrometry measurements has opened the door to a new “reference-free” paradigm of compound annotation. Through augmenting existing reference data for molecular properties with computational predictions, the universe of identifiable chemical species can be expanded significantly beyond its current limits. An unexplored aspect of this novel approach is understanding how to gauge confidence in resulting annotations, especially as the compound search space is expanded. Intuitively, the confidence of a compound annotation is related to the inherent discriminatory power of the molecular properties used for identification, as well as the precision with which the properties are measured or predicted. In this work, we characterize this relationship between measurement precision and identification probability in a systematic and quantitative fashion for a defined region of chemical space that includes organic small molecule metabolites. Importantly, this work establishes a framework for conducting metabolite identification probability analysis that enables others to quantify this relationship for their own compounds and properties of interest.

Metabolite Identification↗

DOE OSTI2025

Improved Gas Plume Identification Using Nearest Neighbor Methods for Background Estimation

Longwave infrared (LWIR) hyperspectral imaging (HSI) can be used for many tasks in remote sensing, including detecting and identifying effluent gases by LWIR sensors on airborne platforms. Identification is used after detection to increase confidence in weakly detected plumes, reduce false positives from detection, and distinguish between similar and confounding material signatures. Background estimation is an important step used to reveal the unique spectral characteristics of the detected gas, allowing the identification model to determine what the gas is specifically. The importance of proper background estimation increases when dealing with weak signals, large libraries of gases of interest, and uncommon or heterogeneous backgrounds. In this article, we propose two methods for background estimation: a novel k-nearest segments (KNS) algorithm and the standard k-nearest neighbors (KNN) algorithm. We test our methods and three existing background estimation methods for comparison against global background estimation to determine which performs best at estimating the true background radiance under a plume and for increasing identification confidence using a neural network classification model. We compare the different methods using 640 simulated weak plumes in an urban environment. For identification, our KNS algorithm improves median neural network identification confidence by 53.2%. For background radiance estimation, the KNN algorithm provides a median of 49 times less RMSE than global background estimation. Furthermore, KNN is the easiest method to tune for different plumes, making it an excellent “out of the box” background estimator.

47 OTHER INSTRUMENTATION↗

DOE OSTI2022

Learning Latent Interactions for Event Identification via Graph Neural Networks and PMU Data

Phasor measurement units (PMUs) are being widely installed on power systems, providing a unique opportunity to enhance wide-area situational awareness. One essential application is the use of PMU data for real-time event identification. However, how to take full advantage of all PMU data in event identification is still an open problem. Thus, we propose a novel method that performs event identification by mining interaction graphs among different PMUs. The proposed interaction graph inference method follows an entirely data-driven manner without knowing the physical topology. Moreover, unlike previous works that treat interactive learning and event identification as two different stages, our method learns interactions jointly with the identification task, thereby improving the accuracy of graph learning and ensuring seamless integration between the two stages. Moreover, to capture multi-scale event patterns, a dilated inception-based method is investigated to perform feature extraction of PMU data. To test the proposed data-driven approach, a large real-world dataset from tens of PMU sources and the corresponding event logs have been utilized in this work. We report numerical results validate that our method has higher classification accuracy compared to previous methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Dual-Biometric Human Identification Using Radar Deep Transfer Learning

Accurate human identification using radar has a variety of potential applications, such as surveillance, access control and security checkpoints. Nevertheless, radar-based human identification has been limited to a few motion-based biometrics that are solely reliant on micro-Doppler signatures. This paper proposes for the first time the use of combined radar-based heart sound and gait signals as biometrics for human identification. The proposed methodology starts by converting the extracted biometric signatures collected from 18 subjects to images, and then an image augmentation technique is applied and the deep transfer learning is used to classify each subject. A validation accuracy of 58.7% and 96% is reported for the heart sound and gait biometrics, respectively. Next, the identification results of the two biometrics are combined using the joint probability mass function (PMF) method to report a 98% identification accuracy. To the best of our knowledge, this is the highest reported in the literature to date. Lastly, the trained networks are tested in an actual scenario while being used in an office access control platform to identify different human subjects. We report an accuracy of 76.25%.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns

Confident identification of unknown chemicals in high resolution mass spectrometry (HRMS) screening studies requires cohesive workflows and complementary data, tools, and software. Chemistry databases, screening libraries, and chemical metadata have become fixtures in identification workflows. To increase confidence in compound identifications, the use of structural fragmentation data collected via tandem mass spectrometry (MS/MS or MS2) is vital. However, the availability of empirically collected MS/MS data for identification of unknowns is limited. Researchers have therefore turned to in silico generation of MS/MS data for use in HRMS-based screening studies. This paper describes the generation en masse of predicted MS/MS spectra for the entirety of the US EPA’s DSSTox database using competitive fragmentation modelling and a freely available open source tool, CFM-ID. The generated dataset comprises predicted MS/MS spectra for ~700,000 structures, and mappings between predicted spectra, structures, associated substances, and chemical metadata. Together, these resources facilitate improved compound identifications in HRMS screening studies. These data are accessible via an SQL database, a comma-separated export file (.csv), and EPA’s CompTox Chemicals Dashboard.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

An Ensemble Approach to Computationally Efficient Radiological Anomaly Detection and Isotope Identification

Radiological source search is a challenging task involving detection and identification of weak sources in a constantly changing radiological background. As of now, many radiological source detection algorithms have been proposed; however, their computational complexity, and hence reliance on power intensive processing units inhibit low-power applications of radiological source search systems. In this work, we introduce the anomaly filter (AF) algorithm; a computationally light, yet effective time-series source detection algorithm based on exponential weighted moving average (EWMA) and Poisson deviance statistics. Then, we demonstrate that the proposed algorithm can be used in ensemble with other more computationally intensive source detection and identification algorithms to achieve both increased detection performance and reduced power consumption. The proposed AF algorithm and the ensemble algorithms were thoroughly benchmarked against several existing source detection and identification algorithms. The results show that the AF algorithm outperforms existing conventional source detection algorithms, and the ensemble approach improves the overall performance of existing source detection and isotope identification algorithms. Furthermore, the AF algorithm and the Non-negative Matrix Factorization approach based source identification (NMF-ID) algorithm were combined and implemented on a singleboard microcontroller and the power consumption was measured. This ensemble algorithm reduced the power consumption of the NMF-ID algorithm almost by a factor of 100, while improving the detection performance of the overall system.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2017

Identification of Uranium Minerals in Natural U-Bearing Rocks Using Infrared Reflectance Spectroscopy

The identification of minerals, including uranium-bearing minerals, is traditionally a labor-intensive-process using x-ray diffraction (XRD), fluorescence, or other solid-phase and wet chemical techniques. While handheld XRD and fluorescence instruments can aid in field identification, handheld infrared reflectance spectrometers can also be used in industrial or field environments, with rapid, non-destructive identification possible via spectral analysis of the solid’s reflectance spectrum. We have recently developed standard laboratory measurement methods for the infrared (IR) reflectance of solids and have investigated using these techniques for the identification of uranium-bearing minerals, using XRD methods for ground-truth. Due to the rich colors of such species, including distinctive spectroscopic signatures in the infrared, identification is facile and specific, both for samples that are pure or are partially composed of uranium (e.g. boltwoodite, schoepite, tyuyamunite, carnotite, etc.) or non-uranium minerals. The method can be used to detect not only pure and partial minerals, but is quite sensitive to chemical change such as hydration (e.g. schoepite). We have further applied statistical methods, in particular classical least squares (CLS) and multivariate curve resolution (MCR) for discrimination of such uranium minerals and two uranium pure chemicals (U3O8 and UO2) against common background materials (e.g. silica sand, asphalt, calcite, K-feldspar) with good success. Each mineral contains unique infrared spectral features; some of the IR features are similar or common to entire classes of minerals, typically arising from similar chemical moieties or functional groups in the minerals: phosphates, sulfates, carbonates, etc. These characteristic 2 infrared bands generate the unique (or class-specific) bands that distinguish the mineral from the interferents or backgrounds. We have observed several cases where the chemical moieties that provide the spectral discrimination in the longwave IR do so by generating upward-going reststrahlen bands in the reflectance data, but the same minerals have other weaker (overtone) bands, sometimes from the same chemical groups, that are manifest as downward-going transmission-type features in the midwave and shortwave infrared.

Beiswenger, Toya N.↗

DOE OSTI2022

An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts

The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Emerging Trends and Technologies Used for the Identification, Detection, and Characterisation of Plant-Parasitic Nematode Infestation in Crops

Accurate identification and estimation of the population densities of microscopic, soil-dwelling plant-parasitic nematodes (PPNs) are essential, as PPNs cause significant economic losses in agricultural production systems worldwide. This study presents a comprehensive review of emerging techniques used for the identification of PPNs, including morphological identification, molecular diagnostics such as polymerase chain reaction (PCR), high-throughput sequencing, meta barcoding, remote sensing, hyperspectral analysis, and image processing. Classical morphological methods require a microscope and nematode taxonomist to identify species, which is laborious and time-consuming. Alternatively, quantitative polymerase chain reaction (qPCR) has emerged as a reliable and efficient approach for PPN identification and quantification; however, the cost associated with the reagents, instrumentation, and careful optimisation of reaction conditions can be prohibitive. High-throughput sequencing and meta-barcoding are used to study the biodiversity of all tropical groups of nematodes, not just PPNs, and are useful for describing changes in soil ecology. Convolutional neural network (CNN) methods are necessary to automate the detection and counting of PPNs from microscopic images, including complex cases like tangled nematodes. Remote sensing and hyperspectral methods offer non-invasive approaches to estimate nematode infestations and facilitate early diagnosis of plant stress caused by nematodes and rapid management of PPNs. This review provides a valuable resource for researchers, practitioners, and policymakers involved in nematology and plant protection. It highlights the importance of fast, efficient, and robust identification protocols and decision-support tools in mitigating the impact of PPNs on global agriculture and food security.

Plant Sciences↗

NASA NTRS1974

A unified approach to aircraft parameter identification

The most accurate identification results are obtained when all three elements of the identification process - the identification algorithm, the control input, and the instrumentation system - are considered in a unified approach. This type of approach for the design of optimal control inputs and for determining the effect of the instrumentation system, in each case with respect to the identification process is discussed. Design of control inputs which optimize the sensitivity of the system output to the unknown parameters is given. Results using these inputs in an extensive simulation of the identification process indicate they perform measurably better than doublet type inputs. A technique is then presented for specifying an optimal instrumentation system or for determining the effect, the instrumentation system has on the accuracy of the parameter estimates.

Stepner, D. E.↗

NASA NTRS1981

Large modal survey testing using the Ibrahim time domain /ITD/ identification technique

The ability of the ITD identification algorithm in identifying a complete set of structural modal parameters using a large number of free-response time histories simultaneously in one analysis, assuming a math model with a high number of degrees-of-freedom, has been studied. Identification results using simulated free responses of a uniform rectangular plate, with 225 measurement stations, and experimental responses from a ground vibration test of the Long Duration Exposure Facility (LDEF) Space Shuttle payload, with 142 measurement stations, are presented. As many as 300 degrees-of-freedom were allowed in analyzing these data. In general, the use of a significantly oversized math model in the identification process was found to maintain or increase identification accuracy and to identify modes of low response level that are not identified with smaller math model sizes. The concept of a Mode Shape Correlation Constant is introduced for use when more than one identification analysis of the same structure are conducted. This constant quantifies the degree of correlation between any two sets of complex mode shapes identified using different excitation conditions, different user-selectable algorithm constants, or overlapping sets of measurements.

Ibrahim, S. R.↗

NASA NTRS1983

On the identification of continuous vibrating systems modelled by hyperbolic partial differential equations

This paper deals with the identification of spatially varying parameters in systems of finite spatial extent which can be described by second order hyperbolic differential equations. Two questions have been addressed. The first deals with 'partial identification' and inquires into the possibility of retrieving all the eigenvalues of the system from response data obtained at one location x-asterisk epsilon (0, 1). The second deals with the identification of the distributed coefficients rho(x), a(x) and b(x). Sufficient conditions for unique identification of all the eigenvalues of the system are obtained, and conditions under which the coefficients can be uniquely identified using suitable response data obtained at one point in the spatial domain are determined. Application of the results and their usefulness is demonstrated in the identification of the properties of tall building structural systems subjected to dynamic load environments.

Udwadia, F. E.↗

NASA NTRS1985

Large Modal Survey Testing Using the Ibrahim Time Domain Identification Technique

The ability of the ITD identification algorithm in identifying a complete set of structural modal parameters using a large number of free-response time histories simultaneously in one analysis, assuming a math model with a high number of degrees-of-freedom, has been studied. Identification results using simulated free responses of a uniform rectangular plate, with 225 measurement stations, and experimental responses from a ground vibration test of the Long Duration Exposure Facility (LDEF) Space Shuttle payload, with 142 measurement stations, are presented. As many as 300 degrees-of-freedom were allowed in analyzing these data. In general, the use of a significantly oversized math model in the identification process was found to maintain or increase identification accuracy and to identify modes of low response level that are not identified with smaller math model sizes. The concept of a Mode Shape Correlation Constant is introduced for use when more than one identification analysis of the same structure are conducted. This constant quantifies the degree of correlation between any two sets of complex mode shapes identified using different excitation conditions, different user-selectable algorithm constants, or overlapping sets of measurements.

Ibrahim, S. R.↗

NASA NTRS1986

Comparison of modal identification techniques using a hybrid-data approach

Modal identification of seemingly simple structures, such as the generic truss is often surprisingly difficult in practice due to high modal density, nonlinearities, and other nonideal factors. Under these circumstances, different data analysis techniques can generate substantially different results. The initial application of a new hybrid-data method for studying the performance characteristics of various identification techniques with such data is summarized. This approach offers new pieces of information for the system identification researcher. First, it allows actual experimental data to be used in the studies, while maintaining the traditional advantage of using simulated data. That is, the identification technique under study is forced to cope with the complexities of real data, yet the performance can be measured unquestionably for the artificial modes because their true parameters are known. Secondly, the accuracy achieved for the true structural modes in the data can be estimated from the accuracy achieved for the artificial modes if the results show similar characteristics. This similarity occurred in the study, for example, for a weak structural mode near 56 Hz. It may even be possible--eventually--to use the error information from the artificial modes to improve the identification accuracy for the structural modes.

Pappa, Richard S.↗

NASA NTRS1988

Parameter identification methods for improving structural dynamic models

There is an increasing need to develop Parameter Identification methods for improving structural dynamic models, based on the inability of engineers to produce mathematical models which correlate with experimental data. This research explores the efficiency of combining Component Mode Synthesis (substructuring) methods with Parameter Identification procedures in order to improve analytical modeling of structural components and their connections. Improvements are computed in terms of physical stiffness and damping parameters in order that the physical characteristics of the model can be better understood. Connections involving both viscous and friction damping are investigated. Substructuring methods are utilized to reduce the complexity of the identification problem. Component and inter-component structural connection properties are evaluated and identified independently, thus simplifying the identification problem. It is shown that modal test data is effective for identifying modeling problems associated with structural components, and for determining the stiffness and damping properties of intercomponent connections. In general, Parameter Identification is improved when greater quantities of experimental data are available.

Lawrence, Charles↗

NASA NTRS1988

On the problem of modeling for parameter identification in distributed structures

Structures are often characterized by parameters, such as mass and stiffness, that are spatially distributed. Parameter identification of distributed structures is subject to many of the difficulties involved in the modeling problem, and the choice of the model can greatly affect the results of the parameter identification process. Analogously to control spillover in the control of distributed-parameter systems, identification spillover is shown to exist as well and its effect is to degrade the parameter estimates. Moreover, as in modeling by the Rayleigh-Ritz method, it is shown that, for a Rayleigh-Ritz type identification algorithm, an inclusion principle exists in the identification of distributed-parameter systems as well, so that the identified natural frequencies approach the actual natural frequencies monotonically from above.

Norris, Mark A.↗

NASA NTRS1988

A perturbation technique for parameter identification in distributed structures

Structures are often characterized by parameters, such as mass and stiffness, that are spatially distributed. Parameter identification of distributed structures is subject to many of the difficulties involved in the modeling problem, and the choice of the model can greatly affect the results of the parameter identification process. Analogously to control spillover in the control of distributed-parameter systems, identification spillover is shown to exist as well and its effect is to degrade the parameter estimates. Moreover, as in modeling by the Rayleigh-Ritz method, it is shown that, for a Rayleigh-Ritz type identification algorithm, an inclusion principle exists in the identification of distributed-parameter systems as well, so that the identified natural frequencies approach the actual natural frequencies monotonically from above.

Meirovitch, L.↗

NASA NTRS1989

On the problem of modeling for parameter identification in distributed structures

Structures are often characterized by parameters, such as mass and stiffness, that are spatially distributed. Parameter identification of distributed structures is subject to many of the difficulties involved in the modeling problem, and the choice of the model can greatly affect the results of the parameter identification process. Analogously to control spillover in the control of distributed-parameter systems, identification spillover is shown to exist as well and its effect is to degrade the parameter estimates. Moreover, as in modeling by the Rayleigh-Ritz method, it is shown that, for a Rayleigh-Ritz type identification algorithm, an inclusion principle exists in the identification of distributed-parameter systems as well, so that the identified natural frequencies approach the actual natural frequencies monotonically from above.

Norris, Mark A.↗