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NASA NTRS2006

Convective Weather Forecast Quality Metrics for Air Traffic Management Decision-Making

Since numerical weather prediction models are unable to accurately forecast the severity and the location of the storm cells several hours into the future when compared with observation data, there has been a growing interest in probabilistic description of convective weather. The classical approach for generating uncertainty bounds consists of integrating the state equations and covariance propagation equations forward in time. This step is readily recognized as the process update step of the Kalman Filter algorithm. The second well known method, known as the Monte Carlo method, consists of generating output samples by driving the forecast algorithm with input samples selected from distributions. The statistical properties of the distributions of the output samples are then used for defining the uncertainty bounds of the output variables. This method is computationally expensive for a complex model compared to the covariance propagation method. The main advantage of the Monte Carlo method is that a complex non-linear model can be easily handled. Recently, a few different methods for probabilistic forecasting have appeared in the literature. A method for computing probability of convection in a region using forecast data is described in Ref. 5. Probability at a grid location is computed as the fraction of grid points, within a box of specified dimensions around the grid location, with forecast convection precipitation exceeding a specified threshold. The main limitation of this method is that the results are dependent on the chosen dimensions of the box. The examples presented Ref. 5 show that this process is equivalent to low-pass filtering of the forecast data with a finite support spatial filter. References 6 and 7 describe the technique for computing percentage coverage within a 92 x 92 square-kilometer box and assigning the value to the center 4 x 4 square-kilometer box. This technique is same as that described in Ref. 5. Characterizing the forecast, following the process described in Refs. 5 through 7, in terms of percentage coverage or confidence level is notionally sound compared to characterizing in terms of probabilities because the probability of the forecast being correct can only be determined using actual observations. References 5 through 7 only use the forecast data and not the observations. The method for computing the probability of detection, false alarm ratio and several forecast quality metrics (Skill Scores) using both the forecast and observation data are given in Ref. 2. This paper extends the statistical verification method in Ref. 2 to determine co-occurrence probabilities. The method consists of computing the probability that a severe weather cell (grid location) is detected in the observation data in the neighborhood of the severe weather cell in the forecast data. Probabilities of occurrence at the grid location and in its neighborhood with higher severity, and with lower severity in the observation data compared to that in the forecast data are examined. The method proposed in Refs. 5 through 7 is used for computing the probability that a certain number of cells in the neighborhood of severe weather cells in the forecast data are seen as severe weather cells in the observation data. Finally, the probability of existence of gaps in the observation data in the neighborhood of severe weather cells in forecast data is computed. Gaps are defined as openings between severe weather cells through which an aircraft can safely fly to its intended destination. The rest of the paper is organized as follows. Section II summarizes the statistical verification method described in Ref. 2. The extension of this method for computing the co-occurrence probabilities in discussed in Section HI. Numerical examples using NCWF forecast data and NCWD observation data are presented in Section III to elucidate the characteristics of the co-occurrence probabilities. This section also discusses the procedure for computing throbabilities that the severity of convection in the observation data will be higher or lower in the neighborhood of grid locations compared to that indicated at the grid locations in the forecast data. The probability of coverage of neighborhood grid cells is also described via examples in this section. Section IV discusses the gap detection algorithm and presents a numerical example to illustrate the method. The locations of the detected gaps in the observation data are used along with the locations of convective weather cells in the forecast data to determine the probability of existence of gaps in the neighborhood of these cells. Finally, the paper is concluded in Section V.

Chatterji, Gano B.↗
NASA NTRS2010

Mineralogy of SNC Meteorite EET79001 by Simultaneous Fitting of Moessbauer Backscatter Spectra

We have acquired M ssbauer spectra for SNC meteorite EET79001 with a MIMOS II backscatter M ssbauer spectrometer [1] similar to those now operating on Mars as part of the Mars Exploration Rover (MER) missions. We are working to compare the Fe mineralogical composition of martian meteorites with in-situ measurements on Mars. Our samples were hand picked from the >1 mm size fraction of saw fines on the basis of lithology, color, and grain size (Table 1). The chips were individually analyzed at approx.300K by placing them on a piece of plastic that was in turn supported by the contact ring of the instrument (oriented vertically). Tungsten foil was used to mask certain areas from analysis. As shown in Figure 1, a variety of spectra was obtained, each resulting from different relative contributions of the Fe-bearing minerals present in the sample. Because the nine samples are reasonably mixtures of the same Fe-bearing phases in variable proportions, the nine spectra were fit simultaneously (simfit) with a common model, adjusting parameters to a single minimum chi-squared convergence criterion [2]. The starting point for the fitting model and values of hyperfine parameters was the work of Solberg and Burns [3], who identified olivine, pyroxene, and ferrous glass as major, and ilmenite and a ferric phase as minor (<5%), Fe-bearing phases in EET79001.

Morris, Richard V.↗
NASA NTRS2022

Deuterium Isotope Fractionation of Polycyclic Aromatic Hydrocarbons in Meteorites as an Indicator of Interstellar/Protosolar Processing History

The stable isotope composition of soluble and insoluble organic compounds in carbonaceous chondrites can be used to determine the provenance of organic molecules in space. Deuterium enrichment in meteoritic organics could be a residual signal of synthetic reactions occurring in the cold interstellar medium or an indicator of hydrothermal parent-body reactions. δD values have been measured in grains and bulk samples for a wide range of meteorites; however, these reservoirs are highly variable and may have experienced fractionation during thermal and/or aqueous alteration. Among the plethora of organic compounds in meteorites are polycyclic aromatic hydrocarbons (PAHs), which are stable and abundant in carbonaceous chondrites, and their δD ratio may preserve evidence about their formation environment as well as the influence of parent-body processes. This study tests hypotheses about the potential links between PAHs-deuteration concentrations and their formation conditions by examining the δD ratio of PAHs in three CM carbonaceous chondrites representing an aqueous alteration gradient. We use deuterium enrichments in soluble 2–5-ring PAHs as an indicator of either photon-driven deuteration due to unimolecular photodissociation in warm regions of space, gas-phase ion–molecule reactions in cold interstellar regions of space, or UV photolysis in ices. We also test hypothesized reaction pathways during parent-body processing that differ between partially and fully aromatized PAHs. New methodological approaches were developed to extract small, volatile PAHs without fractionation. Our results suggest that meteoritic PAHs could have formed through reactions in cold regions, with possible overprinting of deuterium enrichment during aqueous parent-body alteration, but the data could not rule out PAH alteration in icy mantles as well.

H V Graham↗
DOE OSTI2015

Bi-Modal Model for Neutron Emissions from PuO{sub 2} and MOX Holdup

The measurement of uranium and plutonium holdup in plants during process activity and for decommissioning is important for nuclear safeguards and material control. The amount of plutonium and uranium holdup in glove-boxes, pipes, ducts, and other containers has been measured for several decades using both neutron and gamma-ray techniques. For the larger containers such as hot cells and glove-boxes that contain processing equipment, the gamma-ray techniques are limited by self-shielding in the sample as well as gamma absorption in the equipment and associated shielding. The neutron emission is more penetrating and has been used extensively to measure the holdup for the large facilities such as the MOX processing and fabrication facilities in Japan and Europe. In some case the totals neutron emission rates are used to determine the holdup mass and in other cases the coincidence rates are used such as at the PFPF MOX fabrication plant in Japan. The neutron emission from plutonium and MOX has 3 primary source terms: 1) Spontaneous fission (SF) from the plutonium isotopes, 2) The (α,n) reactions from the plutonium alpha particle emission reacting with the oxygen and other impurities, and 3) Neutron multiplication (M) in the plutonium and uranium as a result of neutrons created by the first two sources. The spontaneous fission yield per gram is independent of thickness, whereas, the above sources 2) and 3) are very dependent on the thickness of the deposit. As the effective thickness of the deposit becomes thin relative to the alpha particle range, the (α,n) reactions and neutrons from multiplication (M) approach zero. In any glove-box, there will always be two primary modes of holdup accumulation, namely direct powder contact and non-contact by air dispersal. These regimes correspond to surfaces in the glove-box that have come into direct contact with the process MOX powder versus surface areas that have not had direct contact with the powder. The air dispersal of PuO{sub 2} particles has been studied for several decades by health physicists, because the primary health hazard of plutonium is breathing the airborne particles. The air dispersal mechanism results from the smaller particles in the top layer of powder that are lifted into the air by the electrostatic charge buildup from the alpha decay process, and the air convection carries the particles to new more distant locations. If there is open plutonium powder in a glove-box, the surfaces at more distant locations will become contaminated over time. The range of an alpha particle in a solid or powder is a function of the particle energy, the material density, and the atomic number A of the material. The average energy of a plutonium alpha particle is ∼5.2 MeV and the range in air is ∼37 mm. The range in other materials can be estimated via the Bragg-Kleenman equation. For plutonium, A is 94, and the typical density for a single particle is ∼11.5 g/cm{sup 3}, but for a powder, the density would be less because of the air packing fraction. The significance of the small diameter is that the range of the alpha particle is ∼50 μm for powder density 2.5 and significantly less for a single particle with density 11.5, so the thin deposit of separate small particles will have a greatly reduced (α,n) yield. The average alpha transit length to the surface in the isolated MOX particle would be < 2.5 μm; whereas, the range of the alpha particle is much longer. Thus, most of the alpha particles would escape from the MOX particle and be absorbed by the walls and air. The air dispersal particles will have access to a large surface area that includes the walls, whereas, the powder contact surface area will be orders of magnitude smaller. Thus, the vast majority of the glove-box surface area does not produce the full (α,n) reaction neutron yield, even from the O{sub 2} in the PuO{sub 2} as well as any impurity contamination such as H{sub 2}O. To obtain a more quantitative estimate of the neutron (α,n) yields as a function of holdup deposit thickness, we have used MCNPX calculations to estimate the absorption of alpha particles in PuO{sub 2} holdup deposits. The powder thickness was varied from 0.1 μm to 5000 μm and the alpha particle escape probability was calculated. As would be expected, as the thickness approaches zero, the escape probability approaches 1.0, and as the thickness gets much greater than the alpha particle range (∼50 μm), the escape probability becomes small. Typically, the neutron holdup calibration measurement are performed using sealed containers of thick MOX that has all 3 sources of neutrons [SF, (α,n), and M], and no significant impurities. Thus, the calibration counting rates need to include corrections for M and (α,n) yields that are different for the holdup compared with the calibration samples. If totals neutron counting is used for the holdup measurements, the variability of the (α,n) term needs to be considered.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS1993

Comparison of dynamic height variations in the tropical Atlantic during 1987-1989 as viewed in sections hydrography and Geosat altimetry

During the 1980s the Soviet Union conducted a series of 25 hydrographic cruises in the tropical Atlantic under the Sections (acronym for Energetically Active Zones of the Ocean and Climate Variability) program. As one of its objectives, Sections has produced the most extensive hydrographic data set ever collected in the tropical Atlantic. Here we examine dynamic topography from seven cruises during the years 1987 through 1989 and compare them to corresponding maps of sea level from the Geosat satellite mission. The two independent estimates of sea level variation are well correlated, with the sea level fields explaining approximately half of the variance of dynamic height fields. There is a seasonal variation to the agreement, so that the correlation increases somewhat in summer and fall, as the variability of the height field increases. Wavenumber spectra of both dynamic height and sea level are quite red for wavelengths greater than 400-600 km. Smaller wavelengths cannot be resolved by the hydrographic sampling program. A comparison of the dynamic height and sea level spectra indicates that sea level has somewhat less variability than dynamic height at all wavenumbers.

Carton, James A.↗
NASA NTRS1992

A preliminary study of the variability and magnitude of the flux of biogenic sulfur gases from a New Hampshire salt marsh

Salt marshes have highly variable spatial and temporal fluxes of hydrogen sulfide, carbonyl sulfide, methane thiol, dimethyl sulfide, and carbon disulfide (H2S, COS, MeSH, DMS, and CS2, respectively). This variability was tested at nine emission sites in a New Hampshire, USA salt marsh: three replicates in each of three vegetation zones, Spartina alterniflora, S. patens, and a transition zone. Three sites were sampled simultaneously, either within or across vegetation zones, using a dynamic flux chamber technique. Difficulties with calibration and field equipment resulted in fluxes with maximum absolute uncertainties of greater than plus or minus 200 percent. However, the relative uncertainty between subsequent samples was closer to plus or minus 20 percent. Chambers are expected to affect the natural flux of gases by altering the humidity, temperature, and composition of the gas inside the chamber. Summertime fluxes are highest for all gases except COS which demonstrated evidence of a springtime peak. A summertime background flux of 5 to 100 x 10(exp -9) g S/m(sup -2) min was observed for all gases, while S alternifora fluxes of MeSH and DMS were approximately 8 fold and approximately 100 fold higher than S. patens, respectively. DMS and MeSH fluxes were higher during the day than at night. Evidence of COS uptake by plants was observed. CS2 appeared to be the quantitatively least important sulfur gas emitted. Improved laboratory and sample collection techniques and further data collection in the field will yield information on the details of salt marsh variability, will improve estimates of the error associated with single flux measurements, and will allow a more accurate estimation of sulfur fluxes from salt marshes based on vegetation and area coverage data. Inability to control the temperature and humidity inside of the chamber remain significant problems with the chamber design.

Morrison, Michael Cope↗
NASA NTRS2008

Field Observations of Soil Moisture Variability across Scales

In this study, over 36,000 ground-based soil moisture measurements collected during the SGP97, SGP99, SMEX02, and SMEX03 field campaigns were analyzed to characterize the behavior of soil moisture variability across scales. The field campaigns were conducted in Oklahoma and Iowa in the central USA. The Oklahoma study region is sub-humid with moderately rolling topography, while the Iowa study region is humid with low-relief topography. The relationship of soil moisture standard deviation, skewness and the coefficient of variation versus mean moisture content was explored at six distinct extent scales, ranging from 2.5 m to 50 km. Results showed that variability generally increases with extent scale. The standard deviation increased from 0.036 cm3/cm3 at the 2.5-m scale to 0.071 cm3/cm3 at the 50-km scale. The log standard deviation of soil moisture increased linearly with the log extent scale, from 16 m to 1.6 km, indicative of fractal scaling. The soil moisture standard deviation versus mean moisture content exhibited a convex upward relationship at the 800-m and 50-km scales, with maximum values at mean moisture contents of roughly 0.17 cm3/cm3 and 0.19 cm3/cm3, respectively. An empirical model derived from the observed behavior of soil moisture variability was used to estimate uncertainty in the mean moisture content for a fixed number of samples at the 800-m and 50-km scales, as well as the number of ground-truth samples needed to achieve 0.05 cm3/cm3 and 0.03 cm3/cm3 accuracies. The empirical relationships can also be used to parameterize surface soil moisture variations in land surface and hydrological models across a range of scales. To our knowledge, this is the first study to document the behavior of soil moisture variability over this range of extent scales using ground-based measurements. Our results will contribute not only to efficient and reliable satellite validation, but also to better utilization of remotely sensed soil moisture products for enhanced modeling and prediction.

Famiglietti, James S.↗
NASA NTRS1978

Variability of ozone near the tropopause from GASP data

The first 22 months of ozone data from the Global Atmospheric Sampling Program are summarized. Variations in space and time were examined at nearly all scales permitted by the data. Case studies in the tropics suggest that local ozone maxima may be found in or near clouds. Preliminary seasonal mean maps of ozone during spring are presented for the Northern Hemisphere. In the troposphere over the United States during summer there is a distinct midcontinental ozone maximum. There is a diurnal variation in ozone in the upper troposphere and the daily range is about 5 ppbv. Correlations between ozone and other variables are given for the synoptic-scale and on a hemispheric scale. The possible bearing of these results on ozone transport computations is discussed.

Nastrom, G. D.↗
DOE OSTI2019

A Nationwide Study of REEs in Geothermal and Produced Waters: Final Results

This study sampled and analyzed water from around the United States. Activities that enhanced this work included the co-collection of rock samples, the statistical analysis of the data with an ESOM, and evaluation of extraction by three promising methods. These activities led to five conclusions (1) REEs sometimes occur in continental groundwater in excess of 1000-times their seawater concentrations. (2) REEs exist as a trace (ng/L) component in all analyzed samples. (3) The traditional distinction of light (Z=57-64) and heavy (Z=65-71) REEs in rock-mineral chemistry applies to aqueous chemistry. (4) REE content is not significantly controlled by lithology, reservoir temperature, nor salinity. (5) REE concentration, both in sampled basins and neural network predictions of potential, appears to be spatially co-associated, with the basin mattering more than formation. These five conclusions have advanced the scientific understanding of REEs in subsurface geothermal systems. These conclusions suggest that future work study three questions. (1) What is the spatially–dependent variable that controls REE concentration? (2) Does the output of the ESOM change significantly as input samples are grown in both number and spatial extent? (3) Compared with next-gen analytical techniques, under what metrics does the current method for aqueous REE analysis perform well, and under what metrics is it surpassed? Some of these questions are being investigated in new projects that grew from this work, others would benefit from government support.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

Parsec-scale Properties of Steep- and Flat-spectrum Extragalactic Radio Sources from a VLBA Survey of a Complete North Polar Cap Sample

We observed with the Very Long Baseline Array (VLBA) at 2.3 and 8.6 GHz a complete flux-density-limited sample of 482 radio sources with decl. > +75° brighter than 200 mJy at 1.4 GHz drawn from the NVSS catalog. A total of 34% of the sources show parsec-scale emission above the flux density detection limit of 30 mJy; their accurate positions and parsec-scale structure parameters are determined. Among all the sources detected at least at the shortest VLBA baselines, the majority, or 72%, have a steep single-dish spectrum. The fraction of the sources with a detectable parsec-scale structure is above 95% among the flat-spectrum objects and close to 25% among the steep-spectrum objects. We identified 82 compact steep-spectrum source candidates, which make up 17% of the sample; most of them are reported for the first time. The compactness and the brightness temperature of the sources in our sample show a positive correlation with single-dish and VLBA spectral indices. All the sources with a significant 8 GHz variability were detected by the VLBA snapshot observations, which independently confirmed their compactness. We demonstrated that 54% of the sources detected by the VLBA at 2.3 GHz in our sample have a steep VLBA spectrum. The compact radio emission of these sources is likely dominated by optically thin jets or mini-lobes, not by an opaque jet core. These results show that future VLBI surveys aimed at searching for new sources with parsec-scale structure should include not only flat-spectrum sources but also steep-spectrum ones in order to reach an acceptable level of completeness.

47 OTHER INSTRUMENTATION↗
NASA NTRS2021

Parsec-scale Properties of Steep- and Flat-spectrum Extragalactic Radio Sources from a VLBA Survey of a Complete North Polar Cap Sample

We observed with the Very Long Baseline Array (VLBA) at 2.3 and 8.6 GHz a complete flux-density-limited sample of 482 radio sources with decl. > +75° brighter than 200 mJy at 1.4 GHz drawn from the NVSS catalog. A total of 34% of the sources show parsec-scale emission above the flux density detection limit of 30 mJy; their accurate positions and parsec-scale structure parameters are determined. Among all the sources detected at least at the shortest VLBA baselines, the majority, or 72%, have a steep single-dish spectrum. The fraction of the sources with a detectable parsec-scale structure is above 95% among the flat-spectrum objects and close to 25% among the steep-spectrum objects. We identified 82 compact steep-spectrum source candidates, which make up 17% of the sample; most of them are reported for the first time. The compactness and the brightness temperature of the sources in our sample show a positive correlation with single-dish and VLBA spectral indices. All the sources with a significant 8 GHz variability were detected by the VLBA snapshot observations, which independently confirmed their compactness. We demonstrated that 54% of the sources detected by the VLBA at 2.3 GHz in our sample have a steep VLBA spectrum. The compact radio emission of these sources is likely dominated by optically thin jets or mini-lobes, not by an opaque jet core. These results show that future VLBI surveys aimed at searching for new sources with parsec-scale structure should include not only flat-spectrum sources but also steep-spectrum ones in order to reach an acceptable level of completeness.

A V Popkov↗
DOE OSTI2017

A search for new phenomena in pp collisions at $\sqrt{s} = 13\,\text {TeV} $ in final states with missing transverse momentum and at least one jet using the $\alpha _{\mathrm {T}}$ variable

A search for new phenomena is performed in final states containing one or more jets and an imbalance in transverse momentum in pp collisions at a centre-of-mass energy of 13 $\,\text {TeV}$ . The analysed data sample, recorded with the CMS detector at the CERN LHC, corresponds to an integrated luminosity of 2.3 $\,\text {fb}^{-1}$ . Several kinematic variables are employed to suppress the dominant background, multijet production, as well as to discriminate between other standard model and new physics processes. The search provides sensitivity to a broad range of new-physics models that yield a stable weakly interacting massive particle. The number of observed candidate events is found to agree with the expected contributions from standard model processes, and the result is interpreted in the mass parameter space of fourteen simplified supersymmetric models that assume the pair production of gluinos or squarks and a range of decay modes. For models that assume gluino pair production, masses up to 1575 and 975 $\,\text {GeV}$ are excluded for gluinos and neutralinos, respectively. For models involving the pair production of top squarks and compressed mass spectra, top squark masses up to 400 $\,\text {GeV}$ are excluded.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1999

Six Years of Short-Spaced Monitoring of the v=1 and v=2 J=1-0 (28)SiO Maser Emission in Evolved Stars

We present the results from a monitoring of the v=1 and v=2 J=1-0 (28)SiO maser emission in 21 objects, covering all types of known SiO maser emitters: 13 Mira variables, 2 long period semiregulars (SRGs), 3 variable supergiants (SGs), 2 OH/IR stars, and one young stellar object. This study has been carried out with the 13.7 meter radiotelescope of the Centro Astronomico de Yebes (Guadalajara, Spain), from July 1984 to May 1990, and represents the longest and most tightly sampled monitoring of SiO masers ever published. Our data show that for Mira-type (i.e. regular) variables, the SiO and optical light curves agree in period, and that the maxima of the SiO emission lag the optical ones by about 0.1-0.2 periods. Since a similar lag characterizes the near infrared (NIR) emission variability from these stars, we conclude that for regular variables SiO and NIR vary in phase. This result was confirmed in three objects for which NIR variability curves are available. For SRGs and SGs, we found a less systematic behavior, but when the SiO emission is periodic, its variability curve agrees with the optical one, also showing a lag between maximum epochs similar to that of Mira-type stars. The data clearly reveal other interesting details on the SiO maser variability, such as the strong intensity differences between different maxima and changes in the velocity distribution of the emission. Finally, the SiO masers associated to the young stellar object Orion IRc2 showed a double peaked spectrum with low amplitude, aperiodic variations.

Alcolea, J.↗
DOE OSTI2016

Analysis to evaluate predictors of fiberboard aging to guide surveillance sampling for the 9975 life extension program

During surveillance of the 9975 shipping package at the Savannah River Site K-Area Complex, several package dimensions are recorded. The analysis described in this report shows that, based on the current data analysis, two of these measurements, Upper Assembly Outer Diameter (UAOD) and Upper Assembly Inside Height (UAIH), do not have statistically significant aging trends regardless of wattage levels. In contrast, this analysis indicates that the measurement of Air Shield Gap (ASGap) does show a significant increase with age. It appears that the increase is greater for high wattage containers, but this result is dominated by two measurements from high-wattage containers. For all three indicators, additional high-wattage, older containers need to be examined before any definitive conclusions can be reached. In addition, the current analysis indicates that ASGap measurements for low and medium wattage containers are increasing slowly over time. To reduce uncertainties and better capture the aging trend for these containers, additional low and medium wattage older containers should also be examined. Based on this analysis, surveillance guidance is to augment surveillance containers resulting from 3013 surveillance with 9975-focused sampling that targets older, high wattage containers and also includes some older, low and medium wattage containers. This focused sampling began in 2015 and will continue in 2016. The UAOD, UAIH and ASGap data are highly variable. It is possible that additional factors such as seasonal variation and packaging site location might reduce variability and be useful for focusing surveillance and predicting aging.

42 ENGINEERING↗
NASA NTRS1974

Use of Whatman-41 filters in air quality sampling networks (with applications to elemental analysis)

The operation of a 16-site parallel high volume air sampling network with glass fiber filters on one unit and Whatman-41 filters on the other is reported. The network data and data from several other experiments indicate that (1) Sampler-to-sampler and filter-to-filter variabilities are small; (2) hygroscopic affinity of Whatman-41 filters need not introduce errors; and (3) suspended particulate samples from glass fiber filters averaged slightly, but not statistically significantly, higher than from Whatman-41-filters. The results obtained demonstrate the practicability of Whatman-41 filters for air quality monitoring and elemental analysis.

Neustadter, H. E.↗
DOE OSTI2024

Cyclable Variable Path Length Multilevel Structures for Lossless Ion Manipulations (SLIM) Platform for Enhanced Ion Mobility Separations

Ion mobility-mass spectrometry (IMS-MS) is increasingly used to analyze complex samples and provide structural information of unknown compounds. As the complexity of samples increases, there is a need to improve the resolution of IMS-MS instruments to increase the rate of molecular identification. In this work, we evaluated a cyclable and variable-pathlength multilevel Structures for Lossless Ion Manipulations (SLIM) platform to achieve a higher resolving power than previously possible. This new multilevel SLIM platform has eight separation levels connected by ion escalators and a path length of ~88 meters (~11 meters per level). Our new multilevel SLIM can also be operated in an ‘ion cycling’ mode where a set of return ion escalators transport ions from the eighth back to the first level, allowing even longer path lengths (and higher IMS resolution). The platform has been improved to enhance the ion transmission and IMS separation quality by reducing the spacing between SLIM boards as well as board thickness, reducing the ions’ escalator residence time. Compared to the previous generation, the new multilevel SLIM demonstrated a better transmission for a set of phosphazene ions, especially for the low-mobility ions. The new multilevel SLIM achieved better resolving powers than our previous 4-level SLIM. The collision cross-section-based resolving power of the SLIM platform was tested using a pair of singly-charged reverse sequence peptides (SDGRG 1+ , GRGDS 1+ ). We achieved 1100 resolving power using 88 meters of path length (i.e., 8 levels) and 1400 following an additional pass through the eight levels (i.e., 16 levels or 173.5 m). The multilevel SLIM was further evaluated to demonstrate the enhanced separation for a positively and negatively charged brain total lipid extract sample. Finally, the new multilevel SLIM enables much higher resolving powers for a wide range of ion mobilities, improved transmission for low-mobility ions, and the ability to perform even higher resolving power for ions of interest.

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

Individual variability of protein expression in human tissues

Human tissues are known to exhibit inter-individual proteomic variability, but a deeper understanding of the different factors affecting peptide expression is necessary to further apply this knowledge. Our goal was to explore proteomic discrepancies between individuals as well as between healthy and diseased samples, and to test whether heterogeneous data from many different individuals could be used to build a tissue classifier. In order to investigate whether disparate proteomics datasets may be combined to provide meaningful insights, we performed a retrospective analysis of proteomics data from 9 different human tissues. These datasets represent several different sample prep methods, mass spectrometry instruments, and tissue health. Using this data we examined inter-individual and inter-tissue variability in peptide expression, and analyzed the methods required to build accurate tissue classifiers. We also evaluated the limits of tissue classification, and how results may be improved. These tests provided insights about how classification techniques may be applied to situations where less data is available, such as clinical biopsies, laser capture microdissected samples or potentially to classify cells types based on single cell proteomics. Our findings reveal the strong potential for utilizing proteomics data to build robust tissue classifiers, which has many prospective clinical applications.

Kushner, Irena K.↗