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DOE OSTI2025

Interpretable machine learning models classify minerals via spectroscopy

Developing methods to identify mineral species confidently and rapidly from Raman spectral analysis is critical to numerous fields. Traditionally, analysis relies on pattern matching the Raman spectrum of an unknown dataset with a supporting library of well-characterized spectral data, which may prove difficult for environmental samples that are poorly crystalline or phase mixtures. Here, we developed interpretable machine learning models that can classify uranium minerals by secondary oxyanion chemistry and other physicochemical properties based solely on Raman spectra. This new ML method produces a mineral profile of physical and chemical properties for an unknown sample and can rapidly classify or identify unknown minerals from Raman data, without the need for an exact pattern match in a spectral library. Training models are validated by 1. Strong correlation of high confidence model regions with published spectroscopic assignments and 2. Correct classification of a mineral not present in training data. Training data are from the Compendium of Uranium Raman and Infrared Experimental Spectra and available crystallographic information files within the open-source Smart Spectral Matching scientific framework. Physically meaningful classifier models can rapidly identify key structural and chemical information about unknown uranium minerals and the overall methodology is broadly applicable for mineral phases.

Machine learning↗

NASA NTRS1988

Chemistry of the CO dimer at low temperatures

Researchers conducted a series of experiments on the chlorine-catalyzed photodecomposition of O sub 3 both in the gas and in inert solvents such as CF sub 4 and CO sub 2 in the temperature range about 190 to 225 K. The liquid medium was chosen in order to minimize possible surface loss of long-lived ClO dimer, and to aid in the stabilization of transient excited intermediates. The mechanism of dimer formation was as follows: (1) Cl sub 2 + hv yields Cl + Cl; (2) Cl + O sub 3 yields ClO + O sub 2; (3) ClO + ClO yields Cl sub 2 O sub 2. The experiments were done in cooled low temperature cells, with irradiation from an Osram high pressure mercury arc, filtered to remove radiation below 325 nm. Spectral analysis was by means of a Cary Model 2200 UV spectrometer. The principal objectives were: (1) to determine the lifetime of the dimer as a function of temperature; (2) to observe spectral changes in the mixtures which could be attributed to dimer or related products; and (3) to observe chemical or photochemical reactions of the dimer.

Demore, W. B.↗

DOE OSTI2017

Analysis of Te and TeO 2 on CdZnTe Nuclear Detectors Treated with Hydrogen Bromide and Ammonium-Based Solutions

Surface defects caused during cutting and polishing in the fabrication of cadmium zinc telluride (CdZnTe) nuclear detectors limit their spectral performance. Chemical treatments are often used to remove surface damages and defects. In this paper, we present the analysis of Te and TeO 2 species on the surfaces of CdZnTe nuclear detectors treated with hydrogen bromide and ammonium-based solutions. The CdZnTe wafers were chemo-mechanically polished in a mixture of hydrogen bromide in hydrogen peroxide and ethylene glycol, followed by a chemical passivation in a mixture of ammonium fluoride and hydrogen peroxide solution. X-ray photoelectron spectroscopy showed significant conversion of Te to TeO 2 , thus producing a more chemically stable surface. The resistivity of the CdZnTe samples is in the order of 1010 ohms-cm. The current for a given applied voltage increased following the passivation and decreased after a 3-hour period. Results from spectral response measurements showed that the 59.5-keV gamma-peak of Am-241 was stable under the same channel for the surface treatment processes.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Evaluation of B and W UO{sub 2}/ThO{sub 2} VIII Experimental Core: Criticality and Thermal Disadvantage Factor Analysis

In the framework of the OECD/NEA International Reactor Physics Experiment (IRPHE) Project, an evaluation of core VIII of the Babcock and Wilcox (B and W) Spectral Shift Control Reactor (SSCR), critical experiment program was performed. The SSCR concept, moderated and cooled by a variable mixture of heavy and light water, envisaged changing of the thermal neutron spectrum during the operation to encourage breeding and to sustain the core criticality. Core VIII contained 2188 fuel rods with 93% enriched UO{sub 2}-ThO{sub 2} fuel in a moderator mixture of heavy and light water. The criticality experiment and measurements of the thermal disadvantage factor were evaluated. Benchmark criticality results using different cross-section libraries are reported. ENDF/B-VI.6 calculation was run using the S(α, β) model based on ENDF/B-VI.3 data while ENDF/B-VII.0 and ENDF/BVII.1 used an S(α, β) model based on ENDF/B-VII.0 data. JEFF calculations were run using the S(α, β) model based on JEFF 3.1.1 data except for the aluminum isotope, for which the S(α, β) model was missing. The maximum absolute deviation from the benchmark model was obtained using the JEFF-3.1.1 cross sections while closer results were obtained using ENDF/ B-VII.0 and ENDF/B-VII.1. Only ENDF/B-VII.1 and ENDF/B-VII.0 results are inside the 3σ uncertainty band (+2.8σ and 2.4σ, respectively), having deviations on the order of 300 pcm. The maximum deviation is -827 pcm (-6.1σ), using JEFF.3.1.1. Sample calculations of the TDF benchmark were also performed, studying the effects of the main nuclear data libraries. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

NASA NTRS1994

Remote determination of exposure degree and iron concentration of lunar soils using VIS-NIR spectroscopic methods

On the Moon, space weathering processes such as micrometeorite bombardment alter the optical properties of lunar soils. As a consequence, lunar soil optical properties are a function not only of composition, but of degree of exposure on the lunar surface as well. In order to accurately assess the compositional properties of the lunar surface using remotely acquired visible and near-infrared spectroscopic data, it is thus necessary either (1) to compare optical properties only of soils characterized by similar degrees of exposure or (2) to otherwise normalize or remove the optical effects due to exposure. Laboratory spectroscopic data for lunar soils are used to develop and test remote spectrocopic methods for determining degree of exposure and for distinguishing between the optical effects due to exposure and those due to composition. A method employing a ratio between reflectances within and outside of the 1 micrometer Fe(2+) crystal field absorption band was developed for remotely identifying highland soils that have reached a steady-state maturity. The relative optical properties of these soils are a function solely of composition and as such can be directly compared. Spectroscopic techniques for accurate quantitative determination of iron content for lunar highland soils are investigated as well. It is shown that approximations of the 1 micrometer Fe(2+) absorption band depth using few to several channel multispectral data or spectroscopic data of inadequate spectral range cannot be used with confidence for compositional analysis. However, band depth measurements derived from continuum-removed high spectral resolution data can be used to calculate the weight percent FeO and relative proportion of iron-bearing silicates in mature lunar highland and mare/highland mixture soils. A preliminary effort to calibrate telescopic band depth to laboratory soil measurements is described.

Fischer, Erich M.↗

NASA NTRS2012

Application of Principal Component Analysis to NIR Spectra of Phyllosilicates: A Technique for Identifying Phyllosilicates on Mars

Orbital near-infrared (NIR) reflectance spectra of the martian surface from the OMEGA and CRISM instruments have identified a variety of phyllosilicates in Noachian terrains. The types of phyllosilicates present on Mars have important implications for the aqueous environments in which they formed, and, thus, for recognizing locales that may have been habitable. Current identifications of phyllosilicates from martian NIR data are based on the positions of spectral absorptions relative to laboratory data of well-characterized samples and from spectral ratios; however, some phyllosilicates can be difficult to distinguish from one another with these methods (i.e. illite vs. muscovite). Here we employ a multivariate statistical technique, principal component analysis (PCA), to differentiate between spectrally similar phyllosilicate minerals. PCA is commonly used in a variety of industries (pharmaceutical, agricultural, viticultural) to discriminate between samples. Previous work using PCA to analyze raw NIR reflectance data from mineral mixtures has shown that this is a viable technique for identifying mineral types, abundances, and particle sizes. Here, we evaluate PCA of second-derivative NIR reflectance data as a method for classifying phyllosilicates and test whether this method can be used to identify phyllosilicates on Mars.

Rampe, E. B.↗

DOE OSTI2018

Application of Genetic Algorithm (GA) Assisted Partial Least Square (PLS) Analysis on Trilinear and Non-trilinear Fluorescence Data Sets to Quantify the Fluorophores in Multifluorophoric Mixtures: Improving Quantification Accuracy of Fluorimetric Estimations of Dilute Aqueous Mixtures

Excitation-emission matrix fluorescence (EEMF) and total synchronous fluorescence spectroscopy (TSFS) are the 2 fluorescence techniques that are commonly used for the analysis of multifluorophoric mixtures. These 2 fluorescence techniques are conceptually different and provide certain advantages over each other. The manual analysis of such highly correlated large volume of EEMF and TSFS towards developing a calibration model is difficult. Partial least square (PLS) analysis can analyze the large volume of EEMF and TSFS data sets by finding important factors that maximize the correlation between the spectral and concentration information for each fluorophore. However, often the application of PLS analysis on entire data sets does not provide a robust calibration model and requires application of suitable pre-processing step. The present work evaluates the application of genetic algorithm (GA) analysis prior to PLS analysis on EEMF and TSFS data sets towards improving the precision and accuracy of the calibration model. The GA algorithm essentially combines the advantages provided by stochastic methods with those provided by deterministic approaches and can find the set of EEMF and TSFS variables that perfectly correlate well with the concentration of each of the fluorophores present in the multifluorophoric mixtures. The utility of the GA assisted PLS analysis is successfully validated using (i) EEMF data sets acquired for dilute aqueous mixture of four biomolecules and (ii) TSFS data sets acquired for dilute aqueous mixtures of four carcinogenic polycyclic aromatic hydrocarbons (PAHs) mixtures. In the present work, it is shown that by using the GA it is possible to significantly improve the accuracy and precision of the PLS calibration model developed for both EEMF and TSFS data set. Hence, GA must be considered as a useful pre-processing technique while developing an EEMF and TSFS calibration model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Analysis of pressure-broadened ozone spectra in the 3 micron region

The Molecular Spectroscopy Lab at NASA-Langley has been involved in a long term effort to carefully characterize the infrared spectra of small molecules of atmospheric interest, including methane, water vapor, ozone, and their isotopic counterparts. High resolution gas phase infrared spectra are obtained using both a tunable diode laser system, and the McMath Fourier transform spectrometer at the Kitt Peak Solar Observatory. Spectra are obtained at various pressures and temperatures for pure gas samples, and for samples containing mixtures of the species of interest in nitrogen, oxygen, or air. From these spectra, using a nonlinear least squares fitting technique, spectral parameters of position, intensity, and half-width were determined for varying laboratory conditions that approximate atmospheric conditions experienced in remote sensing situations. These parameters are of interest in theoretical studies of these species, as well as in allowing more accurate interpretation of remote sensing data. The current work involves the analysis of a series of McMath FTIR spectra of ozone broadened by mixing with air, nitrogen, or oxygen. Each spectrum covers the region from 2396 to 4057/cm. Each vibrational band is analyzed by first diving its region into small intervals containing a few well isolated absorption lines of reasonable intensity. Each of these small intervals is fit by multiple iterations of the nonlinear least square program until residuals are minimized to a reasonable value which corresponds to the noise level of the measured spectrum. Intervals for the 3 nu(sub 3) ozone band in the region from 3000 to 3060 wavenumbers are being examined.

Prochaska, Eleanor S.↗

NASA NTRS1988

Low pressure gas flow analysis through an effusive inlet using mass spectrometry

A mass spectrometric method for analyzing flow past and through an effusive inlet designed for use on the tethered satellite and other entering vehicles is discussed. Source stream concentrations of species in a gaseous mixture are determined using a calibration of measured mass spectral intensities versus source stream pressure for standard gas mixtures and pure gases. Concentrations are shown to be accurate within experimental error. Theoretical explanations for observed mass discrimination effects as they relate to the various flow situations in the effusive inlet and the experimental apparatus are discussed.

Brown, David R.↗

NASA NTRS2001

A Study of Soil and Duricrust Models for Mars

This project includes analysis of the Mars Pathfinder soil data (spectral, chemical and magnetic) together with analog materials and the products of laboratory alteration experiments in order to describe possible mechanisms for the formation of soil, duricrust and rock coatings on Mars. Soil analog mixtures have been prepared, characterized and tested through wet/dry cycling experiments for changes in binding and spectroscopic properties that are related to what could be expected for duricrusts on Mars. The smectite-based mixture exhibited significantly greater changes (1) in its binding properties throughout the wet/dry cycling experiments than did the palagonite-based mixture, and (2) in its spectral properties following grinding and resieving of the hardened material than did the palagonite-based mixture.

Bishop, Janice L.↗

NASA NTRS1985

Determining Mineral Types and Abundances from Reflectance Measurements

Mineral types and their abundances were quantitatively determined from laboratory reflectance spectra using principal components analysis (PCA). PCA reduced the measured spectral dimensionality and allowed testing the uniqueness and validity of spectral mixing models. In addition to interpreting absorption bands, in this new approach we interpreted variations in the overall spectral curves in terms of physical processes, namely changes in mixtures of minerals, in particle size and in illumination geometry. Application of this approach to reflectances of planetary surfaces allows interpretation to be extended to quantitative determinations of mineral types and abundances.

Smith, M. O.↗

DOE OSTI2021

High-Field One-Dimensional and Two-Dimensional 27Al Magic-Angle Spinning Nuclear Magnetic Resonance Study of ?-, d-, and ?-Al2O3 Dominated Aluminum Oxides: Toward Understanding the Al Sites in ?-Al2O3

Herein, a detailed analysis was carried out using high-field (19.9 T) 27Al magic-angle spinning (MAS) nuclear magnetic resonance (NMR) on three specially prepared aluminum oxide samples where the ?-, d-, and ?-Al2O3 phases are dominantly expressed through careful control of the synthesis conditions. Specifically, two-dimensional (2D) multiquantum (MQ) MAS 27Al was used to obtain high spectral resolution, which provided a guide for analyzing quantitative 1D 27Al NMR spectra. Six aluminum sites were resolved in the 2D MQ MAS NMR spectra, and seven aluminum sites were required to fit the 1D spectra. A set of octahedral and tetrahedral peaks with well-defined quadrupolar line shapes was observed in the ?-phase dominant sample and was unambiguously assigned to the ?-Al2O3 phase. The distinct line shapes related to the ?-Al2O3 phase provided an opportunity for effectively deconvoluting the more complex spectrum obtained from the d-Al2O3 dominant sample, allowing the peaks/quadrupolar parameters related to the d-Al2O3 phase to be extracted. The results show that the d-Al2O3 phase contains three distinct AlO sites and three distinct AlT sites. This detailed Al site structural information offers a powerful way of analyzing the most complex ?-Al2O3 spectrum. It is found that the ?-Al2O3 phase consists of Al sites with local structures similar to those found in the d-Al2O3 and ?-Al2O3 phases albeit with less ordering. Spin–lattice relaxation time measurement further confirms the disordering of the lattice. Collectively, this study uniquely assigns 27Al features in transition aluminas, offering a simplified method to quantify complex mixtures of aluminum sites in transition alumina samples.

Xu, Suochang↗

NASA NTRS2003

In Situ Raman Microscopy of a Single Graphite Microflake Electrode in a Li(+)-containing Electrolyte

Highly detailed Raman spectra from a single KS-44 graphite microflake electrode as a function of the applied potential have been collected in situ using a Raman microscope and a sealed spectroelectrochemical cell isolated from the laboratory environment. Correlations were found between the Raman spectral features and the various Li(+) intercalation stages while recording in real time Raman spectra during a linear potential scan from 0.7 down ca. 0.0V vs Li/Li(+) at a rate of 0.1 mV/s in a 1M LiClO4 solution in a 1:l (by volume) ethylene carbonate (EC):diethyl carbonate (DEC) mixture. In particular, clearly defined isosbestic points were observed for data collected in the potential range where the transition between dilute phase 1 and phase 4 of lithiated graphite is known to occur, i.e. 0.157 < E < 0.215 vs Li/Li(+). Statistical analysis of the spectroscopic data within this region made it possible to determine independently the fraction of each of the two phases present as a function of potential without relying on coulometric information and then predict, based on the proposed stoichiometry for the transition, a spectrally-derived voltammetric feature.

Shi, Qing-Fang↗

DOE OSTI2017

A Piecewise Local Partial Least Squares (PLS) Method for the Quantitative Analysis of Plutonium Nitrate Solutions

We have developed a piecewise local (PL) partial least squares (PLS) analysis method for total plutonium measurements by absorption spectroscopy in nitric acid-based nuclear material processing streams. Instead of using a single PLS model that covers all expected solution conditions, the method selects one of several local models based on an assessment of solution absorbance, acidity, and Pu oxidation state distribution. The local models match the global model for accuracy against the calibration set, but were observed in several instances to be more robust to variations associated with measurements in the process. The improvements are attributed to the relative parsimony of the local models. Not all of the sources of spectral variation are uniformly present at each part of the calibration range. Thus, the global model is locally overfitting and susceptible to increased variance when presented with new samples. A second set of models quantifies the relative concentrations of Pu(III), (IV), and (VI). Standards containing a mixture of these species were not at equilibrium due to a disproportionation reaction. Therefore, a separate principal component analysis is used to estimate of the concentrations of the individual oxidation states in these standards in the absence of independent confirmatory analysis. The PL analysis approach is generalizable to other systems where the analysis of chemically complicated systems can be aided by rational division of the overall range of solution conditions into simpler sub-regions.

47 OTHER INSTRUMENTATION↗

NASA NTRS1977

Measurements of the electronic transition moment of the A 2 Pi-X 2 Pi system of ClO

The electronic transition moment of the A 2 Pi-X 2 Pi band system of ClO has been determined from spectral emission measurements behind incident shock waves in Cl2-O2 mixtures. The temperature of the radiating gas was typically 3500 K. Narrow bandpass radiometers were used to obtain absolute measurements of the ClO emission from which electronic transition moments were derived by a synthetic spectrum analysis. Absolute measurements of the O2 Schumann-Runge system and the photo-dissociation cross section of ClO are also reported.

Cooper, D. M.↗

NASA NTRS1979

Absolute measurements of the electronic transition moments of seven band systems of the C2 molecule

Electronic transition moments of seven C2 singlet and triplet band systems in the 0.2-1.2 micron spectral region were measured. The measurements were made in emission behind incident shock waves in C2H2-argon mixtures. Narrow bandpass radiometers were used to obtain absolute measurements of shock-excited C2 radiation from which absolute electronic transition moments are derived by a synthetic spectrum analysis. New results are reported for the Ballik-Ramsay, Phillips, Swan, Deslandres-d'Azambuja, Fox-Herzberg, Mulliken, and Freymark systems.

Cooper, D. M.↗

DOE OSTI2014

Fully coupled Pauli-Fierz systems at zero and positive temperature

These notes provide an introduction to the spectral analysis of Pauli-Fierz systems at zero and positive temperature. More precisely, we study finite dimensional quantum systems linearly coupled to a single reservoir, a massless scalar quantum field. We emphasize structure results valid at arbitrary system-reservoir coupling strength. The notes contain a mixture of known, refined, and new results and each section ends with a discussion of open problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Comprehensive analysis of common polymers using hyphenated TGA-FTIR-GC/MS and Raman spectroscopy towards a database for micro- and nanoplastics identification, characterization, and quantitation

Environmental contamination by micro- and nanoplastics (MNPs) is well documented with potential for their increased accumulation globally. Growing public concern over environmental, ecological, and human exposure to MNPs has led to exponential increase in publications, news articles, and reports. Significant knowledge gap exists in standardized analytical methods for the identification and quantification of MNPs from real world environmental samples. Here, in this study, we report comprehensive datasets utilizing thermogravimetric analyzer (TGA) coupled to a Fourier transformed infrared spectrometer (FTIR) and a gas chromatography/mass spectrometer (GC/MS) with corresponding Raman spectral data for the most common polymers documented to be present in the environment (35 plastics of 12 polymer types), to serve as a base line reference for the identification and quantitation of MNPs. Various parameters for TGA-FTIR-GC/MS data acquisition were optimized. Commercial consumer plastic product compositions were identified using this analytical database. Case studies to showcase the utility of the method for polymer mixtures analysis is included. This dataset would serve towards the development of a collaborative, global, comprehensive, and curated public database for the identification of various MNPs and mixtures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗