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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

SpectraCodec: A Hilbert curve-based method for encoding metadata in mass spectra for machine learning applications (SpectraCodec) v1

Machine learning approaches to mass spectrometry (MS) data analysis require structured metadata for optimal performance. However, current MS file formats necessitate external metadata sources, creating integration challenges that impede analytical workflows. Here, we present a novel approach for encoding metadata directly within mzML files using one-hot encoding of ASCII characters mapped via Hilbert space-filling curves. This strategy embeds metadata in the first spectrum's m/z-intensity space, ensuring persistence with the primary data, eliminating the need for external metadata files, and maintaining compatibility with existing MS software. We demonstrate that the Hilbert curve mapping efficiently utilizes the two-dimensional spectral space while maintaining robust data recovery. This method offers a practical solution for machine learning applications in mass spectrometry by ensuring metadata and spectral data remain unified through all stages of analysis.

Bowen, Benjamin [Lawrence Berkeley National Labora↗
DOE OSTI2026

Pyrolysis_Molecular_Beam_Mass_Spectra_for_Standard_Biomass_Samples_and_Natural_Variants_of_Switchgrass_Grown_Under_Different_Conditions

This data consists of total ion chromatogram (TIC) normalized Pyrolysis-Molecular Beam Mass Spectrometry (py-MBMS) spectra collected to predict lignin content and lignin monomeric ratios for “Variation in Biomass Yield and Cell Wall Composition in Switchgrass Natural Variants Under Two Nitrogen Regimes” (https://doi.org/10.1007/s12155-025-10838-8).

09 BIOMASS FUELS↗
NASA NTRS1977

Analysis of steranes and triterpanes in geolipid extracts by automatic classification of mass spectra

A computer method is described for the automatic classification of triterpanes and steranes into gross structural type from their mass spectral characteristics. The method has been applied to the spectra obtained by gas-chromatographic/mass-spectroscopic analysis of two mixtures of standards and of hydrocarbon fractions isolated from Green River and Messel oil shales. Almost all of the steranes and triterpanes identified previously in both shales were classified, in addition to a number of new components. The results indicate that classification of such alkanes is possible with a laboratory computer system. The method has application to diagenesis and maturation studies as well as to oil/oil and oil/source rock correlations in which rapid screening of large numbers of samples is required.

Wardroper, A. M. K.↗
NASA NTRS2021

Venus' Mass Spectra Show Signs of Disequilibria in the Middle Clouds

We present a re‐examination of mass spectral data obtained from the Pioneer Venus Large Probe Neutral Mass Spectrometer. Our interpretations of differing trace chemical species are suggestive of redox disequilibria in Venus' middle clouds. Assignments to the data (at 51.3 km) include phosphine, hydrogen sulfide, nitrous acid, nitric acid, carbon monoxide, hydrochloric acid, hydrogen cyanide, ethane, and potentially ammonia, chlorous acid, and several tentative PxOy species. All parent ions were predicated upon assignment of corresponding fragmentation products, isotopologues, and atomic species. The data reveal parent ions at varying oxidation states, implying the presence of reducing power in the clouds, and illuminating the potential for chemistries yet to be discovered. When considering the hypothetical habitability of Venus' clouds, the assignments reveal a potential signature of anaerobic phosphorus metabolism (phosphine), an electron donor for anoxygenic photosynthesis (nitrite), and major constituents of the nitrogen cycle (nitrate, nitrite, ammonia, and N2).

disequilibria↗
DOE OSTI2013

Differentiation of Microbial Species and Strains in Coculture Biofilms by Multivariate Analysis of Laser Desorption Postionization Mass Spectra

7.87 to 10.5 eV vacuum ultraviolet (VUV) photon energies were used in laser desorption postionization mass spectrometry (LDPI-MS) to analyze biofilms comprised of binary cultures of interacting microorganisms. The effect of photon energy was examined using both tunable synchrotron and laser sources of VUV radiation. Principal components analysis (PCA) was applied to the MS data to differentiate species in Escherichia coli-Saccharomyces cerevisiae coculture biofilms. PCA of LDPI-MS also differentiated individual E. coli strains in a biofilm comprised of two interacting gene deletion strains, even though these strains differed from the wild type K-12 strain by no more than four gene deletions each out of approximately 2000 genes. PCA treatment of 7.87 eV LDPI-MS data separated the E. coli strains into three distinct groups two ?pure? groups and a mixed region. Furthermore, the ?pure? regions of the E. coli cocultures showed greater variance by PCA when analyzed by 7.87 eV photon energies than by 10.5 eV radiation. Comparison of the 7.87 and 10.5 eV data is consistent with the expectation that the lower photon energy selects a subset of low ionization energy analytes while 10.5 eV is more inclusive, detecting a wider range of analytes. These two VUV photon energies therefore give different spreads via PCA and their respective use in LDPI-MS constitute an additional experimental parameter to differentiate strains and species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Statistical precision of the intensities retrieved from constrained fitting of overlapping peaks in high-resolution mass spectra

Least-squares fitting of overlapping peaks is often needed to separately quantify ions in high-resolution mass spectrometer data. A statistical simulation approach is used to assess the statistical precision of the retrieved peak intensities. The sensitivity of the fitted peak intensities to statistical noise due to ion counting is probed for synthetic data systems consisting of two overlapping ion peaks whose positions are pre-defined and fixed in the fitting procedure. The fitted intensities are sensitive to imperfections in the m/Q calibration. These propagate as a limiting precision in the fitted intensities that may greatly exceed the precision arising from counting statistics. The precision on the fitted peak intensity falls into one of three regimes. In the "counting-limited regime" (regime I), above a peak separation &chi; ~ 2 to 3 half-widths at half-maximum (HWHM), the intensity precision is similar to that due to counting error for an isolated ion. For smaller &chi; and higher ion counts (~ 1000 and higher), the intensity precision rapidly degrades as the peak separation is reduced ("calibration-limited regime", regime II). Alternatively for &chi; < 1.6 but lower ion counts (e.g. 10–100) the intensity precision is dominated by the additional ion count noise from the overlapping ion and is not affected by the imprecision in the m/Q calibration ("overlapping-limited regime", regime III). The transition between the counting and m/Q calibration-limited regimes is shown to be weakly dependent on resolving power and data spacing and can thus be approximated by a simple parameterisation based only on peak intensity ratios and separation. A simple equation can be used to find potentially problematic ion pairs when evaluating results from fitted spectra containing many ions. Longer integration times can improve the precision in regimes I and III, but a given ion pair can only be moved out of regime II through increased spectrometer resolving power. As a result, studies presenting data obtained from least-squares fitting procedures applied to mass spectral peaks should explicitly consider these limits on statistical precision.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Predicting Catalytic Pyrolysis Aromatic Selectivity from Pyrolysis Vapor Composition Using Mass Spectra Coupled with Statistical Analysis

The behavior of fast pyrolysis (FP) and catalytic FP (CFP) of 20 renewable feedstocks was studied in a microscale reactor with molecular beam mass spectral analysis of products generated. A partial least-squares (PLS) model was constructed based on the FP vapor spectra that predicts the aromatic selectivity when upgrading over a ZSM-5 catalyst. Additionally, principal component analysis of both FP and CFP spectra was performed for comprehensive spectral analysis. This work highlighted the value of vapor-phase mass spectral screening to predict the subsequent feedstock performance and demonstrated that the quantity of coke deposited on the catalyst is not a reliable measure of catalyst deactivation when the feedstock type is varied.

09 BIOMASS FUELS↗
NASA NTRS1985

Mass spectra of neutral particles released during electrical breakdown of thin polymer films

A special type of time-of-flight mass spectrometer triggered from the breakdown event was developed to study the composition of the neutral particle flux released during the electrical breakdown of polymer films problem. Charge is fed onto a metal-backed polymer surface by a movable smooth platinum contact. A slowly increasing potential from a high-impedance source is applied to the contact until breakdown occurs. The breakdown characteristics is made similar to those produced by an electron beam charging system operating at similar potentials. The apparatus showed that intense instantaneous fluxes of neutral particles are released from the sites of breakdown events. For Teflon FEP films of 50 and 75 microns thickness the material released consists almost entirely of fluorocarbon fragments, some of them having masses greater than 350 atomic mass units amu, while the material released from a 50 micron Kapton film consists mainly of light hydrocarbons with masses at or below 44 amu, with additional carbon monoxide and carbon dioxide. The apparatus is modified to allow electron beam charging of the samples.

Kendall, B. R. F.↗
NASA NTRS1972

Mass spectra stimulated by O+ and Ar+ interacting with a surface.

Beams of O(+) and Ar(+) in the energy range from 100 to 300 eV were directed into an aperture in one face of a copper box. The mass spectrum from a similar aperture in an adjacent face was observed with the aid of a commercial RF quadrupole spectrometer. On the basis of the results obtained it is reported that O(+) beams at about 200 eV may be essentially lost after a few collisions with a surface, in agreement with similar conclusions about atomic oxygen at thermal energies.

Siegel, M. W.↗
DOE OSTI2013

Identification of Ultramodified Proteins Using Top-Down Mass Spectra

Post-translational modifications (PTMs) play an important role in various biological processes through changing protein structure and function. Some ultramodified proteins (like histones) have multiple PTMs forming PTM patterns that define the functionality of a protein. While bottom-up mass spectrometry (MS) has been successful in identifying individual PTMs within short peptides, it is unable to identify PTM patterns spread along entire proteins in a coordinated fashion. In contrast, top-down MS analyzes intact proteins and reveals PTM patterns along the entire proteins. However, while recent advances in instrumentation have made top-down MS accessible to many laboratories, most computational tools for top-down MS focus on proteins with few PTMs and are unable to identify complex PTM patterns. We propose a new algorithm, MS-Align-E, that identifies both expected and unexpected PTMs in ultramodified proteins. We demonstrate that MS-Align-E identifies many protein forms of histone H4 and benchmark it against the currently accepted software tools.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1971

An application of artificial intelligence to the interpretation of mass spectra.

Description of the DENDRAL (Dendritic Algorithm) project, the objectives of which were to base the computer program on an alogorithm that generates an exhaustive, nonredundant list of all the structural isomers of a given chemical composition, and to devise a computer program that would perform an organic structure determination, given a molecular formula and a mass spectrum. This program is called 'Heuristic DENDRAL' and it operates by using the known structure/spectrum correlations to constrain the DENDRAL isomer generator to produce a single isomer for that composition. The collaboration of chemists and computer scientists has produced a tool of some practical utility from the chemical viewpoint, and an interesting program from the viewpoint of artificial intelligence.

Buchanan, B. G.↗
DOE OSTI2020

Search for resonance in inclusive and b-tagged dijet mass spectra in proton-proton collision at $\sqrt{s}$ = 13 TeV and constraints on dark matter and other models

Two analyses searching for new heavy resonances and interpreting the result with dark matter are presented in this dissertation. The first analysis searches for resonances decaying into dijet final states using the proton-proton collision data at center mass of $\sqrt{s}=13$ TeV with the CMS detector at Large Hadron Collider in2016, corresponding to a total integrated luminosity of 36 fb -1 . No significant evidence for the production of new particles is observed. A simplified model of interactions between quarks and dark matter is used to interpret the result. The second analysis searches for resonances decaying into dijet final states using the proton-proton collision data at center mass of $\sqrt{s}=13$ TeV with the CMS detector at Large Hadron Collider in 2016, 2017, and 2018, corresponding to a total integrated luminosity of 137.5 fb -1 . A b-tagger named DeepJet is used to examine the events with jets containing B hadrons. No evidence of new heavy resonances is observed, as well. The 95% confidence level cross-section upper limit is set on excited b-quark b* and Coloron models. Limits are also set on a simplified model of interactions between b-quarks and dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1986

Mass spectra of heavy ions near comet Halley

The heavy-ion analyzer, RPA2-PICCA, aboard the Giotto spacecraft, detected the first cometary ions at a distance of about 1.05 million km from the nucleus of comet Halley. In the inner coma the major ions identified are associated with the H2O, CO and CO2 groups. Ions of larger atomic mass unit are also present, corresponding possibly to various hydrocarbons, heavy metals of the iron-group or to sulphur compounds.

Korth, A.↗
DOE OSTI2016

A mass graph-based approach for the identification of modified proteoforms using top-down tandem mass spectra

Motivation: Although proteomics has rapidly developed in the past decade, researchers are still in the early stage of exploring the world of complex proteoforms, which are protein products with various primary structure alterations resulting from gene mutations, alternative splicing, post-translational modifications, and other biological processes. Proteoform identification is essential to mapping proteoforms to their biological functions as well as discovering novel proteoforms and new protein functions. Top-down mass spectrometry is the method of choice for identifying complex proteoforms because it provides a “bird’s eye view” of intact proteoforms. The combinatorial explosion of various alterations on a protein may result in billions of possible proteoforms, making proteoform identification a challenging computational problem. Results: We propose a new data structure, called the mass graph, for efficient representation of proteoforms and design mass graph alignment algorithms. We developed TopMG, a mass graph-based software tool for proteoform identification by top-down mass spectrometry. Experiments on top-down mass spectrometry data sets showed that TopMG outperformed existing methods in identifying complex proteoforms.

Dynamic Programming↗