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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Tannic Acid: a Novel Calibrator for Facile and Accurate Mass Measurement of Electrospray Ionization Mass Spectrometry

Accurate mass calibration is beneficial to the identification of the unknown compounds quickly and accurately. The ESI mass spectrum of tannic acid (TA) tends to a normal distribution of the cluster ion peaks in m/z range from 371.0368 to 1739.1169. Based on the interesting result, we reported the use of TA, a natural plant polyphenol, as a novel calibrator for electrospray ionization mass spectrometry (ESI MS), which has the following three advantages, including (1) easy preparation, (2) the calibration range of m/z 200~2000, and (3) the calibration error is around 3.00 ppm in positive ion mode, which is less than the use of sodium formate (SF) and Prod #88323 calibrators. This TA calibrator has great potential for the wide applications in biological, chemical, and pharmacal analysis. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2011

A Statistical Method for Assessing Peptide Identification Confidence in Accurate Mass and Time Tag Proteomics

High-throughput proteomics is rapidly evolving to require high mass measurement accuracy for a variety of different applications. Increased mass measurement accuracy in bottom-up proteomics specifically allows for an improved ability to distinguish and characterize detected MS features, which may in turn be identified by, e.g., matching to entries in a database for both precursor and fragmentation mass identification methods. Many tools exist with which to score the identification of peptides from LC-MS/MS measurements or to assess matches to an accurate mass and time (AMT) tag database, but these two calculations remain distinctly unrelated. Here we present a statistical method, Statistical Tools for AMT tag Confidence (STAC), which extends our previous work incorporating prior probabilities of correct sequence identification from LC-MS/MS, as well as the quality with which LC-MS features match AMT tags, to evaluate peptide identification confidence. Compared to existing tools, we are able to obtain significantly more high-confidence peptide identifications at a given false discovery rate and additionally assign confidence estimates to individual peptide identifications. Freely available software implementations of STAC are available in both command line and as a Windows graphical application.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

An Accurate Mass Determination for Kepler-1655b, a Moderately Irradiated World with a Significant Volatile Envelope

We present the confirmation of a small, moderately irradiated (F = 155 ± 7 F {sub ⊕}) Neptune with a substantial gas envelope in a P = 11.8728787 ± 0.0000085 day orbit about a quiet, Sun-like G0V star Kepler-1655. Based on our analysis of the Kepler light curve, we determined Kepler-1655b’s radius to be 2.213 ± 0.082 R {sub ⊕}. We acquired 95 high-resolution spectra with Telescopio Nazionale Galileo/HARPS-N, enabling us to characterize the host star and determine an accurate mass for Kepler-1655b of 5.0±{sub 2.8}{sup 3.1} M{sub ⊕} via Gaussian-process regression. Our mass determination excludes an Earth-like composition with 98% confidence. Kepler-1655b falls on the upper edge of the evaporation valley, in the relatively sparsely occupied transition region between rocky and gas-rich planets. It is therefore part of a population of planets that we should actively seek to characterize further.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

THE MEGAMASER COSMOLOGY PROJECT. III. ACCURATE MASSES OF SEVEN SUPERMASSIVE BLACK HOLES IN ACTIVE GALAXIES WITH CIRCUMNUCLEAR MEGAMASER DISKS

Observations of H{sub 2}O masers from circumnuclear disks in active galaxies for the Megamaser Cosmology Project (MCP) allow accurate measurement of the mass of supermassive black holes (BH) in these galaxies. We present the Very Long Baseline Interferometry images and kinematics of water maser emission in six active galaxies: NGC 1194, NGC 2273, NGC 2960 (Mrk 1419), NGC 4388, NGC 6264 and NGC 6323. We use the Keplerian rotation curves of these six megamaser galaxies, plus a seventh previously published, to determine accurate enclosed masses within the central {approx}0.3 pc of these galaxies, smaller than the radius of the sphere of influence of the central mass in all cases. We also set lower limits to the central mass densities of between 0.12 x 10{sup 10} and 61 x 10{sup 10} M{sub sun} pc{sup -3}. For six of the seven disks, the high central densities rule out clusters of stars or stellar remnants as the central objects, and this result further supports our assumption that the enclosed mass can be attributed predominantly to a supermassive BH. The seven BHs have masses ranging between 0.75 x 10{sup 7} and 6.5 x 10{sup 7} M{sub sun}, with the mass errors dominated by the uncertainty of the Hubble constant. We compare the megamaser BH mass determination with BH mass measured from the virial estimation method. The virial estimation BH mass in four galaxies is consistent with the megamaser BH mass, but the virial mass uncertainty is much greater. Circumnuclear megamaser disks allow the best mass determination of the central BH mass in external galaxies and significantly improve the observational basis at the low-mass end of the M-{sigma}{sub *} relation. The M-{sigma}{sub *} relation may not be a single, low-scatter power law as originally proposed. MCP observations continue and we expect to obtain more maser BH masses in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

ACCURATE MASSES FOR THE PRIMARY AND SECONDARY IN THE ECLIPSING WHITE DWARF BINARY NLTT 11748

We measure the radial velocity curve of the eclipsing detached white dwarf binary NLTT 11748. The primary exhibits velocity variations with a semi-amplitude of 273 km s{sup -1} and an orbital period of 5.641 hr. We do not detect any spectral features from the secondary star or any spectral changes during the secondary eclipse. We use our composite spectrum to constrain the temperature and surface gravity of the primary to be T {sub eff} = 8690 {+-} 140 K and log g = 6.54 {+-} 0.05, which correspond to a mass of 0.18 M {sub sun}. For an inclination angle of 89.{sup 0}9 derived from the eclipse modeling, the mass function requires a 0.76 M {sub sun} companion. The merger time for the system is 7.2 Gyr. However, due to the extreme mass ratio of 0.24, the binary will most likely create an AM CVn system instead of a merger.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

ACCURATE MASS ESTIMATORS FOR NAVARRO-FRENK-WHITE HALOS

We consider the problem of estimating the virial mass of a dark halo from the positions and velocities of a tracer population. Although a number of general tools are available, more progress can be made if we are able to specify the functional form of the halo potential (although not its normalization). Here, we consider the Navarro-Frenk-White halo and develop two simple estimators. We demonstrate their effectiveness against numerical simulations and use them to provide new mass estimates of Carina, Fornax, Sculptor, and Sextans dwarf spheroidal galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

The Application of a Triple Bubbler System in Molten Salt for Accurate Mass and Volume Determination

Ongoing testing of the triple bubbler system has been applied to molten salt systems. The instrumentation was developed at Idaho National Laboratory for continuous monitoring of special nuclear materials in molten salt; and the instrument utilizes three dip tubes for determining the mass and volume of a liquid in a vessel. This paper will discuss the important design criteria of the bubbler probe for molten salt systems; and will describe lessons learned from using the system in a molten salt environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Comparative Evaluation of Preprocessing Freeware on Chromatography/Mass Spectrometry Data for Signature Discovery

Preprocessing software is crucial for the discovery of chemical signatures in metabolomics, chemical forensics, and other signature-focused disciplines that involve analyzing large data sets from chemical instruments. Here, four freely available and published preprocessing tools known as metAlign, MZmine, SpectConnect, and XCMS were evaluated for impurity profiling using nominal mass GC/MS data and accurate mass LC/MS data. Both data sets were previously collected from the analysis of replicate samples from multiple stocks of a nerve-agent precursor. Each of the four tools had their parameters set for the untargeted detection of chromatographic peaks from impurities present in the stocks. The peak table generated by each preprocessing tool was analyzed to determine the number of impurity components detected in all replicate samples per stock. A cumulative set of impurity components was then generated using all available peak tables and used as a reference to calculate the percent of component detections for each tool, in which 100% indicated the detection of every component. For the nominal mass GC/MS data, metAlign performed the best followed by MZmine, SpectConnect, and XCMS with detection percentages of 83, 60, 47, and 42%, respectively. For the accurate mass LC/MS data, the order was metAlign, XCMS, and MZmine with detection percentages of 80, 45, and 35%, respectively. SpectConnect did not function for the accurate mass LC/MS data. Larger detection percentages were obtained by combining the top performer with at least one of the other tools such as 96% by combining metAlign with MZmine for the GC/MS data and 93% by combining metAlign with XCMS for the LC/MS data. In terms of quantitative performance, the reported peak intensities had average absolute biases of 41, 4.4, 1.3 and 1.3% for SpectConnect, metAlign, XCMS, and MZmine, respectively, for the GC/MS data. For the LC/MS data, the average absolute biases were 22, 4.5, and 3.1% for metAlign, MZmine, and XCMS, respectively. In summary, metAlign performed the best in terms of peak discovery; however, more than one preprocessing tool should be considered to avoid missing potential chemical signatures.

chemical forensics, chemometrics↗
DOE OSTI2010

THE IMPACT OF CLUSTER STRUCTURE AND DYNAMICAL STATE ON SCATTER IN THE SUNYAEV-ZEL'DOVICH FLUX-MASS RELATION

Cosmological constraints from cluster surveys rely on accurate mass estimates from the mass-observable relations. In order to avoid systematic biases and reduce uncertainties, we study the form and physical origin of the intrinsic scatter about the mean Sunyaev-Zel'dovich (SZ) flux-mass relation using a hydrodynamical simulation of galaxy cluster formation. We examine the assumption of lognormal scatter and detect non-negligible positive skewness and kurtosis (>0.5) for a wide range of limiting masses and redshifts. These higher order moments should be included in the parameterization of scatter in order not to bias cosmological constraints. We investigate the sources of the scatter by correlating it with measures of cluster morphology, halo concentration, and dynamical state, and quantify the individual contribution from each source. We find that statistically the impact of the dynamical state is weak, so the selection bias due to mergers is negligible. On the other hand, there is a strong correlation between the scatter and halo concentration, which can be used to reduce the scatter significantly (from 12.07% to 7.34% or by {approx}40% for clusters at z = 0). We also show that a cross-calibration by combining information from X-ray follow-ups can be used to reduce the scatter in the flux-mass relation and also identify outliers in both X-ray and SZ cluster surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1973

Conversational high resolution mass spectrographic data reduction

A FORTRAN 4 program is described which reduces the data obtained from a high resolution mass spectrograph. The program (1) calculates an accurate mass for each line on the photoplate, and (2) assigns elemental compositions to each accurate mass. The program is intended for use in a time-shared computing environment and makes use of the conversational aspects of time-sharing operating systems.

Romiez, M. P.↗
DOE OSTI2019

Gas-Phase Chemistry in the GC Orbitrap Mass Spectrometer

Gas-phase reactions of temporally stored ions play a significant role in trapped ion mass spectrometry. Especially highly labile ion species generated through electron ionization (EI) are prone to undergo gas-phase reactions after relaxation to a low vibrational state. Here, we show that in the C-Trap of the Q Exactive GC Orbitrap mass spectrometer, gaseous water reacts with radical cations of various compound classes. High-resolution accurate mass spectrometry of the resulting ions provides a key to the mechanistic understanding of the chemistry of high energetic species generated during EI. We systematically addressed water adduct formation by use of H{sub 2}O and D{sub 2}{sup 18}O in the C-Trap. Mass spectra of halogen cyanides XCN (X=Cl, Br, I) showed the formation of HXCN{sup +} species, indicating hydrogen atomic transfer reactions. Relative ratios of HXCN{sup +}/XCN{sup +•} increased as the electronegativity of the halide increased. The common internal calibrant perfluorotributylamine forms oxygenated products from water reactive fragment ions. These can be explained by the addition of water to an initial cation followed by elimination of two HF molecules. This addition/elimination chemistry can also explain [M+2]{sup +} and [M+3]{sup +} ions that commonly occur in mass spectra of silylated analytes. High-resolution accurate mass spectra of trimethylsilyl (TMS) derivatives revealed these as [M−CH{sub 3}{sup •}+H{sub 2}O]{sup +} and [M−CH{sub 4}+H{sub 2}O]{sup •+}, respectively. This study explains common fragment ions in ion trap mass spectrometry. It also opens up perspectives for the systematic mechanistic and kinetic investigation of high-energy ion reactivity. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

193 nm Ultraviolet Photodissociation for the Characterization of Singly Charged Proteoforms Generated by MALDI

MALDI imaging allows for the near-cellular profiling of proteoforms directly from microbial, plant, and mammalian samples. Despite detecting hundreds of proteoforms, identification of unknowns with only intact mass information remains a distinct challenge, even with high mass resolving power and mass accuracy. To this end, many supplementary methods have been used to create experimental databases for accurate mass matching, including bulk or spatially resolved bottom-up and/or top-down proteomics. Herein, we describe the application of 193 nm ultraviolet photodissociation (UVPD) for fragmentation of quadrupole isolated singly charged ubiquitin (m/z 8565) by MALDI-UVPD on a UHMR HF Orbitrap. This platform permitted the high-resolution accurate mass measurement of not just terminal fragments but also large internal fragments. Finally, the outlined workflow demonstrates the feasibility of top-down analyses of isolated MALDI protein ions and the potential toward more comprehensive characterization of proteoforms in MALDI imaging applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Cluster abundance in chameleon f ( R ) gravity I: toward an accurate halo mass function prediction

We refine the mass and environment dependent spherical collapse model of chameleon f ( R ) gravity by calibrating a phenomenological correction inspired by the parameterized post-Friedmann framework against high-resolution N -body simulations. We employ our method to predict the corresponding modified halo mass function, and provide fitting formulas to calculate the enhancement of the f ( R ) halo abundance with respect to that of General Relativity (GR) within a precision of ∼< 5% from the results obtained in the simulations. Similar accuracy can be achieved for the full f ( R ) mass function on the condition that the modeling of the reference GR abundance of halos is accurate at the percent level. We use our fits to forecast constraints on the additional scalar degree of freedom of the theory, finding that upper bounds competitive with current Solar System tests are within reach of cluster number count analyses from ongoing and upcoming surveys at much larger scales. Importantly, the flexibility of our method allows also for this to be applied to other scalar-tensor theories characterized by a mass and environment dependent spherical collapse.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

HIGH-PRECISION ORBITAL AND PHYSICAL PARAMETERS OF DOUBLE-LINED SPECTROSCOPIC BINARY STARS-HD78418, HD123999, HD160922, HD200077, AND HD210027

We present high-precision radial velocities (RVs) of double-lined spectroscopic binary stars HD78418, HD123999, HD160922, HD200077, and HD210027. They were obtained based on the high-resolution echelle spectra collected with the Keck I/HIRES, Shane/CAT/Hamspec, and TNG/Sarge telescopes/spectrographs over the years 2003-2008 as part of the TATOOINE search for circumbinary planets. The RVs were computed using our novel iodine cell technique for double-line binary stars, which relies on tomographically disentangled spectra of the components of the binaries. The precision of the RVs is of the order of 1-10 m s{sup -1}, and to properly model such measurements one needs to account for the light-time effect within the binary's orbit, relativistic effects, and RV variations due to tidal distortions of the components of the binaries. With such proper modeling, our RVs combined with the archival visibility measurements from the Palomar Testbed Interferometer (PTI) allow us to derive very precise spectroscopic/astrometric orbital and physical parameters of the binaries. In particular, we derive the masses, the absolute K- and H-band magnitudes, and the parallaxes. The masses together with the absolute magnitudes in the K and H bands enable us to estimate the ages of the binaries. These RVs allow us to obtain some of the most accurate mass determinations of binary stars. The fractional accuracy in msin i only, and hence based on the RVs alone, ranges from 0.02% to 0.42%. When combined with the PTI astrometry, the fractional accuracy in the masses in the three best cases ranges from 0.06% to 0.5%. Among them, the masses of HD210027 components rival in precision the mass determination of the components of the relativistic double pulsar system PSR J0737 - 3039. In the near future, for double-lined eclipsing binary stars we expect to derive masses with a fractional accuracy of the order of up to {approx}0.001% with our technique. This level of precision is an order of magnitude higher than of the most accurate mass determination for a body outside the solar system-the double neutron star system PSR B1913+16.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Annotation of DOM metabolomes with an ultrahigh resolution mass spectrometry molecular formula library

Current approaches to analyzing metabolomic data often rely on matching MS/MS fragmentation data to sparse libraries or databases. This approach results in limited identification of features, often with less than 10% of the dataset being annotated. A complementary approach is to assign molecular formula to features based on accurate mass measurements, but the platforms commonly used for metabolomics do not have the needed accuracy or resolving power to do this robustly, particularly for larger molecules. Using our newly modified analysis tool, CoreMS, we generated a library of molecular formula from pooled samples analyzed with LC-21T FT-ICR MS. This library successfully annotated approximately 53.2% of features identified from the exometabolome of marine diatom Phaeodactylum tricornutum – a nearly ten-fold increase over the 5.9% annotation rate achieved using a conventional MS/MS library matching approach. Using this FT-ICR MS library approach, we were able to differentiate differences in the exometabolome of P. tricornutum in iron replete and iron limited conditions, with 668 metabolites being differentially expressed (p < 0.05, 2 x intensity difference) under these conditions. The traditional MS/MS fragmentation-based annotation approach only annotated 61 of these metabolites, while our novel pipeline annotated 450 metabolites and revealed 12 metabolites that were significantly more abundant under low iron conditions. Our results demonstrate the utility of ultrahigh resolution mass spectrometry for generating more comprehensive and confident molecular annotations.

21T-FTICR-MS, CoreMS↗
DOE OSTI2023

Agilent CRADA (Abstract)

The CRADA between Agilent Technologies Inc. and Battelle will focus on five software components as listed below: Prototype 4D Feature Finding functionality with a particular focus on recovering low level features and extending the bottom end dynamic range of IM-MS technology. Compare and contrast developments to current 4D Feature Finding capabilities. Highlight important algorithmic aspects employed. Implement the PNNL saturation correction algorithm. Agilent will give PNNL the needed data file access API and assistance in understanding it implementation and any needed instrumental aspects. Supported high resolution products to include Agilent’s TOF, QTOF and IM-QTOF mass spectrometers. PNNL will then work with Agilent to benchmark performance. Implementation of the PNNL Hadamard de-multiplexing algorithm. Agilent will give provide PNNL the needed date file access API access and as needed assistance in understanding the current Agilent multiplexed IM offering. PNNL will then work with Agilent on benchmark performance. Add ion mobility collision cross sections to existing and new metabolomic libraries for data analysis with Agilent’s informatics program MPP/ID Browser. PNNL will work with Agilent to create a software pipeline that takes data from chemical and metabolic standards and properly formats it for inclusion in MPP accessible libraries, using the collision cross section as a new separation dimension. Improvements of MPP multidimensional matching to identify metabolomic features using multiple characteristics beyond retention time and accurate mass. Most significantly matching will include analyte collision cross section with proposed support for sample fraction or RapidFire cartridge and fragmentation spectra. PNNL will work with Agilent to modify and improve the current MPP analysis pipeline to allow for creating, aligning, and identifying MS features defined by accurate mass, collision cross section and chromatographic retention time. As additional criteria such as fraction or RapidFire cartridge type are supported in the identification process, then they also will become part of the automation workflow. This includes the automation of said system to work with command line program (i.e. not a GUI) sufficient for programmatic execution in a pipeline.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Label-Free Quantitative LC–MS Proteomics of Alzheimer’s Disease and Normally Aged Human Brains

uantitative proteomics analysis of cortical samples of 10 Alzheimer’s disease (AD) brains versus 10 normally aged brains was performed by following the accurate mass and time tag (AMT) approach with the high resolution LTQ Orbitrap mass spectrometer. More than 1400 proteins were identified and quantitated. A conservative approach of selecting only the consensus results of four normalization methods was suggested and used. A total of 197 proteins were shown to be significantly differentially abundant (p-values <0.05, corrected for multiplicity of testing) in AD versus control brain samples. Thirty-seven of these proteins were reported as differentially abundant or modified in AD in previous proteomics and transcriptomics publications. The rest to the best of our knowledge are new. Mapping of the discovered proteins with bioinformatic tools revealed significant enrichment with differentially abundant proteins of pathways and processes known to be important in AD, including signal transduction, regulation of protein phosphorylation, immune response, cytoskeleton organization, lipid metabolism, energy production, and cell death.

Alzheimer’s disease, brain, cortical samples, prot↗
DOE OSTI2016

Advances in targeted proteomics and applications to biomedical research

Targeted proteomics technique has emerged as a powerful protein quantification tool in systems biology, biomedical research, and increasing for clinical applications. The most widely used targeted proteomics approach, selected reaction monitoring (SRM), also known as multiple reaction monitoring (MRM), can be used for quantification of cellular signaling networks and preclinical verification of candidate protein biomarkers. As an extension to our previous review on advances in SRM sensitivity (Shi et al., Proteomics , 12, 1074–1092, 2012) herein we review recent advances in the method and technology for further enhancing SRM sensitivity (from 2012 to present), and highlighting its broad biomedical applications in human bodily fluids, tissue and cell lines. Furthermore, we also review two recently introduced targeted proteomics approaches, parallel reaction monitoring (PRM) and data‐independent acquisition (DIA) with targeted data extraction on fast scanning high‐resolution accurate‐mass (HR/AM) instruments. Such HR/AM targeted quantification with monitoring all target product ions addresses SRM limitations effectively in specificity and multiplexing; whereas when compared to SRM, PRM and DIA are still in the infancy with a limited number of applications. Thus, for HR/AM targeted quantification we focus our discussion on method development, data processing and analysis, and its advantages and limitations in targeted proteomics. Finally, general perspectives on the potential of achieving both high sensitivity and high sample throughput for large‐scale quantification of hundreds of target proteins are discussed.

Shi, Tujin↗