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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic, magnetic, and structural properties of V2CoAl: Experimental and computational study

Here, we present results of combined experimental and computations study of V2CoAl, a Heusler alloy that exhibits nearly perfect spin-polarization. Our calculations indicate that this material maintains a high degree of spin-polarization (over 90%) in the wide range of lattice parameters, except at the largest considered unit cell volume. The magnetic alignment of V2CoAl is ferrimagnetic, due to the antialignment of the magnetic moments of vanadium atoms in their two sublattices. The calculated total magnetic moment per formula unit is nearly integer at the optimal lattice parameter and at the smaller volumes of the unit cell, but it deviated from the integer values as the unit cell expands. This is consistent with the calculated variation in the degree of spin polarization with lattice constant. The expected ferrimagnetic behavior has been observed in the arc-melted V2CoAl sample, with a Curie temperature of about 80 K. However, the saturation magnetization is significantly smaller than the theoretical prediction of ∼2 μB/f.u., most likely due to the observed B2-type atomic disorder. The samples exhibit metallic electron transport across the measurement range of 2 K to 300 K.

Kharel, Parashu (ORCID:0000000171330718)↗
DOE OSTI2018

Electronics Upgrades to the Green is Clean Phoswich Detector Systems and Programmatic Implementation at LANL - Phase II Completion - 18403

Los Alamos National Laboratory (LANL) radiological facilities produce low-density room trash that, in many cases, is not contaminated with radioactivity. It has been estimated that 50 to 90% of low-density room trash is free of radioactive contamination and eligible for inclusion in LANL's Green is Clean (GIC) program. The GIC program is a verification program for non-regulated waste from radiation controlled areas that has been actively segregated as nonradioactive through the use of the waste generator's acceptable knowledge. The GIC program has employed two large area Phoswich gamma ray detector systems (HERCULES and ZEUS) to verify that GIC candidate low-density waste contains no radioactivity above background. The large area (127 cm{sup 2}) Phoswich detectors consist of a thin NaI front crystal (3 mm thick) that is optically coupled to a thick CsI back crystal (50 mm thick). The scintillation properties of the two crystals are different enough to allow the system's electronic components to identify the origin of any pulse. The original systems utilize Nuclear Instrumentation Module (NIM) electronics to process the detector signals. The electronics currently in use by the systems are out of date and some components are no longer manufactured. In 2015, phase I upgrades to the GIC detector systems were completed. Phase I objectives included identifying more modern commercially available electronics that could replace the NIM electronics. A pulse shape discriminator (PSD) module, the Digital Gamma Finder (DGF) Pixie-4 made by XIA LLC, that fits in a compact National Instruments{sup TM} PXI chassis was identified to replace the majority of the original NIM bin electronics - a single Pixie-4 module replaces four NIM amplifiers and four NIM pulse shape analyzers (PSAs). Another phase I objective was to show that that new PSD could separate out the NaI and CsI detector signals in a manner equivalent to or better than the NIM electronics. Proof of concept was achieved in 2015 when a prototype upgrade system on ZEUS was built and tested and gating parameter settings were determined that successfully separated the NaI and CsI signals. Phase II required establishing a LabVIEW software interface with Pixie-4 electronics in lieu of the manufacturer provided Pixie-4 software called the Pixie Viewer. In addition, phase II included 1) final optimization of the gating parameters on the prototype Pixie-4 ZEUS system, 2) finalizing Requirements, Design and Test Plan documents, 3) LabVIEW software interface quality assurance (QA) testing, 4) setting up the HERCULES system with the Pixie-4 upgrade electronics, 5) check source and background calibration of both systems, 6) absolute efficiency determination on both systems and 7) procedure revisions and implementation of both systems into routine operations. In 2017 phase II was completed including the preparation of detailed Requirements, Design and Test Plan documents. The LabVIEW interface software that communicates and controls the Pixie-4 has been completed, merged with the preexisting LabVIEW operations software and fully tested. Gating parameter optimization, configuration of HERCULES with the Pixie-4 electronics, check source and background calibrations and absolute efficiency determinations have all been performed - quantitative results are presented in the full paper. For performance validation, comparison measurements of actual GIC bags on both the HERCULES system using the old NIM Bin electronics and the ZEUS system using the upgraded Pixie-4 electronics have been done and evaluated. Finally, procedure revisions and implementation of both systems into routine operations is currently in process and planned to be complete by the end of calendar year 2017. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Statistic inversion of multi-zone transition probability models for aquifer characterization in alluvial fans

Understanding the heterogeneity arising from the complex architecture of sedimentary sequences in alluvial fans is challenging. This study develops a statistical inverse framework in a multi-zone transition probability approach for characterizing the heterogeneity in alluvial fans. An analytical solution of the transition probability matrix is used to define the statistical relationships among different hydrofacies and their mean lengths, integral scales, and volumetric proportions. A statistical inversion is conducted to identify the multi-zone transition probability models and estimate the optimal statistical parameters using the modified Gauss–Newton–Levenberg–Marquardt method. The Jacobian matrix is computed by the sensitivity equation method, which results in an accurate inverse solution with quantification of parameter uncertainty. We use the Chaobai River alluvial fan in the Beijing Plain, China, as an example for elucidating the methodology of alluvial fan characterization. The alluvial fan is divided into three sediment zones. In each zone, the explicit mathematical formulations of the transition probability models are constructed with optimized different integral scales and volumetric proportions. The hydrofacies distributions in the three zones are simulated sequentially by the multi-zone transition probability-based indicator simulations. Finally, the result of this study provides the heterogeneous structure of the alluvial fan for further study of flow and transport simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Machine learning-aided inverse design for biogas upgrading through biological CO 2 conversion

The biogas upgrading process through bioconversion of CO 2 to CH 4 by hydrogenotrophic methanogens is an attractive strategy for energy decarbonation. Many studies have optimized operational parameters to improve key performance indicators such as CH 4 % and H 2 utilization efficiency. However, inconsistent laboratory conditions make it challenging to compare results. Existing models for analyzing operating conditions can only assess the impact of individual conditions and lack the ability to simultaneously optimize multiple conditions. To address this, two XGBoost models were built with R 2 of 0.779 and 0.903 with data collected from literatures and were embedded into multi-objective partitive swarm optimization algorithm to optimal operating conditions. Predictions were compared with experimental validations under optimized conditions, revealing an 8.50% and 2.95% relative error in CH 4 % and H 2 conversion rate, respectively. This approach streamlines biogas upgrading processes, offering a data-driven solution to enhance efficiency and consistency in the pursuit of sustainable methane production.

Biogas upgrading↗
DOE OSTI2021

Dark Energy Survey Year 3 results: Optimizing the lens sample in a combined galaxy clustering and galaxy-galaxy lensing analysis

We investigate potential gains in cosmological constraints from the combination of galaxy clustering and galaxy-galaxy lensing by optimizing the lens galaxy sample selection using information from Dark Energy Survey (DES) Year 3 data and assuming the DES Year 1 metacalibration sample for the sources. We explore easily reproducible selections based on magnitude cuts in i-band as a function of (photometric) redshift, zphot, and benchmark the potential gains against those using the well-established redMaGiC [E. Rozo et al., Mon. Not. R. Astron. Soc. 461, 1431 (2016)MNRAA40035-871110.1093/mnras/stw1281] sample. We focus on the balance between density and photometric redshift accuracy, while marginalizing over a realistic set of cosmological and systematic parameters. Our optimal selection, the MagLim sample, satisfies i<4zphot+18 and has ∼30% wider redshift distributions but ∼3.5 times more galaxies than redMaGiC. Assuming a wCDM model (i.e. with a free parameter for the dark energy equation of state) and equivalent scale cuts to mitigate nonlinear effects, this leads to 40% increase in the figure of merit for the pair combinations of Ωm, w, and σ8, and gains of 16% in σ8, 10% in Ωm, and 12% in w. Similarly, in ΛCDM, we find an improvement of 19% and 27% on σ8 and Ωm, respectively. We also explore flux-limited samples with a flat magnitude cut finding that the optimal selection, i<22.2, has ∼7 times more galaxies and ∼20% wider redshift distributions compared to MagLim, but slightly worse constraints. We show that our results are robust with respect to the assumed galaxy bias and photometric redshift uncertainties with only moderate further gains from increased number of tomographic bins or the inclusion of bin cross-correlations, except in the case of the flux-limited sample, for which these gains are more significant.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2022

An ODE-Fitting Approach to Estimate Critical Aircraft Performance Parameters for Trajectory Prediction

Ground-based decision support tools (DST) in air traffic management (ATM) typically perform trajectory prediction based on aircraft performance model (APM) parameters, but some or all of these parameters might not be readily available. In particular, the three critical parameters required for trajectory prediction are the thrust setting, drag coefficients, and takeoff weight of the aircraft. Unfortunately, these parameters are coupled and appear together in physics-based kinetic models. Past approaches utilize data from a specific phase of flight (climb, level flight or descent), where one or more of the parameters are assumed to be known and estimate the remaining unknown parameters. This approach introduces bias/errors and also does not extend to scenarios where all of the above parameters are not known with sufficient accuracy. This paper is the first of its kind to propose a generalized framework for simultaneous estimation of all three critical APM parameters (thrust, drag, and mass). The proposed approach utilizes data from both the climb and descent phases and fits the ordinary differential equation for altitude in each phase using historical trajectory data available from radar tracks or ADS-B. The approach yields a set of optimized APM parameters that are best suited to fit each historical flight record. The methodology is applied on on sample flights from three different aircraft types, and the results demonstrate low fit error and consequently will yield a high level of prediction accuracy.

trajectory prediction, aircraft performance model,↗
NASA NTRSDate not supplied

An ODE-Fitting Approach to Estimate Critical Aircraft Performance Parameters for Trajectory Prediction

Ground-based decision support tools (DST) in air traffic management (ATM) typically perform trajectory prediction based on aircraft performance model (APM) parameters, but some or all of these parameters might not be readily available. In particular, the three critical parameters required for trajectory prediction are the thrust setting, drag coefficients, and takeoff weight of the aircraft. Unfortunately, these parameters are coupled and appear together in physics-based kinetic models. Past approaches utilize data from a specific phase of flight (climb, level flight or descent), where one or more of the parameters are assumed to be known and estimate the remaining unknown parameters. This approach introduces bias/errors and also does not extend to scenarios where all of the above parameters are not known with sufficient accuracy. This paper is the first of its kind to propose a generalized framework for simultaneous estimation of all three critical APM parameters (thrust, drag, and mass). The proposed approach utilizes data from both the climb and descent phases and fits the ordinary differential equation for altitude in each phase using historical trajectory data available from radar tracks or ADS-B. The approach yields a set of optimized APM parameters that are best suited to fit each historical flight record. The methodology is applied on on sample flights from three different aircraft types, and the results demonstrate low fit error and consequently will yield a high level of prediction accuracy.

trajectory prediction↗
DOE OSTI2019

Deconvolving distribution of relaxation times, resistances and inductance from electrochemical impedance spectroscopy via statistical model selection: Exploiting structural-sparsity regularization and data-driven parameter tuning

The distribution of relaxation times (DRT) has drawn increasing attention for interpreting electrochemical impedance spectroscopy (EIS). Deconvolution of DRT from EIS is a challenging ill-posed problem that requires regularization methods. In this work, we formulate DRT reconstruction task as a statistical model selection problem with structural-sparsity penalties. We utilize the Elastic net regularization that simultaneously benefits from Ridge and Lasso regularizations with optimal tuning parameter automatically determined by the information criteria. We benchmark our approach on four synthetic experiments (a ZARC element, ZARC mixtures, a RC circuit and a Fractal element) and two real EIS datasets of a Lithium ion battery and an organic-inorganic halide class of perovskites in oxygen environment at different gas pressures. We demonstrate the superiority of proposed model selection procedure, that is capable of eliminating pseudo peaks and representing asymmetries in DRT as well as precisely estimating resistances. Here, we highlight our approach is robust to reducing and subsampling EIS frequency range, making it a promising tool for timing-resolved, localized and large scale EIS data analysis. For the Lithium ion battery data analysis, we extend the classical DRT model to incorporate the inductive effect and illustrate DRT as a guidance for equivalent circuit modeling to refine impedance reconstruction at low risks of overfitting. Furthermore, the structural-sparsity regularization could be extended for multidimensional and Bayesian EIS data analysis.

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

A comparison of cosmological models using time delay lenses

The use of time-delay gravitational lenses to examine the cosmological expansion introduces a new standard ruler with which to test theoretical models. The sample suitable for this kind of work now includes 12 lens systems, which have thus far been used solely for optimizing the parameters of ΛCDM. In this paper, we broaden the base of support for this new, important cosmic probe by using these observations to carry out a one-on-one comparison between competing models. The currently available sample indicates a likelihood of ∼70%-80% that the R {sub h} = ct universe is the correct cosmology versus ∼20%-30% for the standard model. This possibly interesting result reinforces the need to greatly expand the sample of time-delay lenses, e.g., with the successful implementation of the Dark Energy Survey, the VST ATLAS survey, and the Large Synoptic Survey Telescope. In anticipation of a greatly expanded catalog of time-delay lenses identified with these surveys, we have produced synthetic samples to estimate how large they would have to be in order to rule out either model at a ∼99.7% confidence level. We find that if the real cosmology is ΛCDM, a sample of ∼150 time-delay lenses would be sufficient to rule out R {sub h} = ct at this level of accuracy, while ∼1000 time-delay lenses would be required to rule out ΛCDM if the real universe is instead R {sub h} = ct. This difference in required sample size reflects the greater number of free parameters available to fit the data with ΛCDM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Enhancing synchrotron radiation micro-CT images using deep learning: an application of Noise2Inverse on bone imaging

In bone-imaging research, in situ synchrotron radiation micro-computed tomography (SRµCT) mechanical tests are used to investigate the mechanical properties of bone in relation to its microstructure. Low-dose computed tomography (CT) is used to preserve bone's mechanical properties from radiation damage, though it increases noise. To reduce this noise, the self-supervised deep learning method Noise2Inverse was used on low-dose SRµCT images where segmentation using traditional thresholding techniques was not possible. Simulated-dose datasets were created by sampling projection data at full, one-half, one-third, one-fourth and one-sixth frequencies of an in situ SRµCT mechanical test. After convolutional neural networks were trained, Noise2Inverse performance on all dose simulations was assessed visually and by analyzing bone microstructural features. Visually, high image quality was recovered for each simulated dose. Lacunae volume, lacunae aspect ratio and mineralization distributions shifted slightly in full, one-half and one-third dose network results, but were distorted in one-fourth and one-sixth dose network results. Following this, new models were trained using a larger dataset to determine differences between full dose and one-third dose simulations. Significant changes were found for all parameters of bone microstructure, indicating that a separate validation scan may be necessary to apply this technique for microstructure quantification. Noise present during data acquisition from the testing setup was determined to be the primary source of concern for Noise2Inverse viability. While these limitations exist, incorporating dose calculations and optimal imaging parameters enables self-supervised deep learning methods such as Noise2Inverse to be integrated into existing experiments to decrease radiation dose.

Obata, Yoshihiro (ORCID:0000000303659129)↗
DOE OSTI2019

Synthesis of Nd3BSi2O10 using a LiCl-flux method

This paper details synthesis methods that were used to fabricate phase-pure Nd3BSi2O10 using a LiCl-flux method. In this study, a variety of conditions were evaluated to find the optimal processing parameters for maximizing the Nd3BSi2O10 yield including the mass ratio of LiCl to target mass of Nd3BSi2O10 including 1:3, 1:2, 1:1, 2:1, and 6:1 as well as the soak temperature (i.e., 700, 800, or 900°C) at the 1:1 ratio. It was found that the optimal ratio of LiCl:Nd3BSi2O10 was 1:1 and the optimal heat-treatment temperature was 900°C. Product made from the 1:1 material synthesized at 900°C was recovered and fired at temperatures of 925–1350°C. After 4-h firings at temperatures of 925–1100°C, the Nd3BSi2O10 phase purity was found to be 100% with powder X-ray diffraction, but started to decompose at the longer firing times at 1100°C and higher temperatures (1350°C) at the 4-h dwell time. The durability of the Nd3BSi2O10 product was examined in flow-through conditions at pH 5.6 and 7.7 and 90°C. The release rate of Nd from the material at pH 5.6 was calculated to be 1.6×10-3 g m-2 d-1 and was determined to have a maximum release rate of Nd at pH 7.7 of 5.6×10-3 g m-2 d-1. These release rates are roughly three orders of magnitude lower than what is typically measured from glass waste forms.

Kroll, Jared O.↗
NASA NTRS2002

NDE of Friction Stir Welds in Aerospace Applications

Friction Stir Welding (FSW) is a solid state joining process, which utilizes a cylindrical, shouldered pin tool with a radiused tip that is rotated and plunged into the weld joint. Frictional heating beneath the shoulder, and surrounding the pin tip causes the material to plasticize, intermix and consolidate into a weldment without melting the parent material. FSW in aluminum alloys has many advantages such as low distortion and shrinkage, excellent mechanical properties, and no porosity. However, the propensity of the FSW process to create detrimental defects does exist, and is dependent on FSW parameter limits and controls. Inspection processes for FSW must also be selected and implemented concurrent with the new weld process. This paper describes the efforts by Lockheed Martin and NASA to find proper NDE techniques for detecting and characterizing the anomalies that may be caused by operating outside the envelope of optimized FSW parameters. Potential defects are identified and the results of the exploration of numerous NDE techniques including visual, liquid penetrant, multiple ultrasonic methods, eddy current and conductivity are discussed.

Kinchen, David G.↗
NASA NTRSDate not supplied

Fusing GeoNEX and VIIRS Surface BRDF Retrievals: Exploring a GEO-LEO Synergy

The Bidirectional Reflectance Distribution Function or BRDF, which describes the dependency of surface reflectance on the illumination-view geometries, are the foundation of many high-level satellite products for terrestrial and aquatic system monitoring. The latest geostationary sensors like GOES ABI provide high frequent (~10 minutes) observations of the Earth surface that feature continuously changing sun angles, allowing us to retrieve surface BRDF with dedicated atmospheric correction algorithms like MAIAC (Multi-Angle Implementation of Atmospheric Correction). For mid-latitude locations, because geostationary satellites have fixed view angles in the back-scattering directions, the angular sampling of surface BRDF by GEO sensors is not comprehensive. This study explores a GEO-LEO synergy to address this issue. We first extract concurrent GeoNEX and VIIRS BRDF data with the best quality (cloud-free and low aerosol loading) at chosen AERONET sites. We then compare the magnitude and the shape factors of the two set of BRDF parameters as well as their variations through the season. We calculate the “distances” between the GeoNEX and VIIRS BRDF by using them to cross-predict the top-of-atmosphere reflectance measured by their counterpart and evaluating the corresponding prediction errors. This metric allows us to derive a set of optimized BRDF parameters that minimize such distances or prediction errors, which are considered as the fused BRDF result. We validate the algorithm with reserved AERONET data and then apply it to generate the GEO-LEO BRDF synergy over CONUS. We expect the fused BRDF to have reduced uncertainties as compared to the source GeoNEX or VIIRS data and may find broadly application in deriving other high-level satellite products.

Geostationary satellite↗
DOE OSTI2019

Noise analysis of optimized Ge/Ge{sub 1−x}Sn{sub x}/Ge p–n–p heterojunction phototransistors for long-wavelength optical receivers

Present literature investigates noise analysis and optimal design for Ge/Ge{sub 1−x}Sn{sub x}/Ge based p–n–p heterojunction phototransistors (HPT) for long-wavelength optical receivers. We calculate gain, noise powers, signal-to-noise ratio, absorption coefficient and optical responsivity of proposed GeSn-based HPT and investigate their dependence on various structural parameters to optimize the design. The proposed HPT incorporates Ge{sub 1−x}Sn{sub x} alloy in the base layer as the active layer, allow to extend the photo detection range from near infrared to mid-infrared to achieve a wide range of detection. The results show that the signal-to-noise ratio (SNR) is strongly dependent on the operating frequency and the introduction of Sn in the base layer can improve the signal-to-noise ratio in the high-frequency region. The calculated results also show that even in the presence of small defects and misfit dislocations at the heterointerfaces, high SNR is still achievable for the proposed structure.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

High polarization InAlGaAs/AlGaAs photocathodes grown using MBE

Strained superlattices of GaAs/GaAsP grown using molecular beam epitaxy (MBE) have been used for more than 20 years to generate high polarization electron beams for nuclear physics. GaAs/GaAsP superlattices have several manufacturing challenges, including the thick graded layer required for the virtual GaAsP substrate, the significant difference in optimal growth temperatures for GaAs and GaAsP, and the scarcity of MBE systems using phosphorus. InAlGaAs/AlGaAs strained superlattice photocathode are an alternative structure that eliminates many of hurdles to growing GaAs/GaAsP in MBE systems. Measurements of quantum efficiency and polarization from InAlGaAs/AlGaAs will be presented. These include studies on a variety of growth parameters to optimize performance, including digital alloys, growth temperature variations, and variation in structure.

Stutzman, Marcy L↗
DOE OSTI2017

In Silico Design of DNP Polarizing Agents: Can Current Dinitroxides Be Improved?

Numerical calculations of enhancement factors offered by dynamic nuclear polarization in solids under magic angle spinning (DNP-MAS) were performed to determine the optimal EPR parameters for a dinitroxide polarizing agent. We found that the DNP performance of a biradical is more tolerant to the relative orientation of the two nitroxide moieties than previously thought. In general, any condition in which the gyy tensor components of both radicals are perpendicular to one another is expected to have near-optimal DNP performance. These results highlight the important role of the exchange coupling, which can lessen the sensitivity of DNP performance to the inter-radical distance, but also lead to lower enhancements when the number of atoms in the linker becomes less than three. Finally, the calculations showed that the electron T1e value should be near 500μs to yield optimal performance. Importantly, the newest polarizing agents already feature all of the qualities of the optimal polarizing agent, leaving little room for further improvement. Further research into DNP polarizing agents should then target non-nitroxide radicals, as well as improvements in sample formulations to advance high-temperature DNP and limit quenching and reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Imaging the Schwarzschild-radius-scale Structure of M87 with the Event Horizon Telescope Using Sparse Modeling

We propose a new imaging technique for radio and optical/infrared interferometry. The proposed technique reconstructs the image from the visibility amplitude and closure phase, which are standard data products of short-millimeter very long baseline interferometers such as the Event Horizon Telescope (EHT) and optical/infrared interferometers, by utilizing two regularization functions: the ℓ {sub 1}-norm and total variation (TV) of the brightness distribution. In the proposed method, optimal regularization parameters, which represent the sparseness and effective spatial resolution of the image, are derived from data themselves using cross-validation (CV). As an application of this technique, we present simulated observations of M87 with the EHT based on four physically motivated models. We confirm that ℓ {sub 1} + TV regularization can achieve an optimal resolution of ∼20%–30% of the diffraction limit λ / D {sub max}, which is the nominal spatial resolution of a radio interferometer. With the proposed technique, the EHT can robustly and reasonably achieve super-resolution sufficient to clearly resolve the black hole shadow. These results make it promising for the EHT to provide an unprecedented view of the event-horizon-scale structure in the vicinity of the supermassive black hole in M87 and also the Galactic center Sgr A*.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Evaluating Separation Selectivity and Collision Cross Section Measurement Reproducibility in Helium, Nitrogen, Argon, and Carbon Dioxide Drift Gases for Drift Tube Ion Mobility–Mass Spectrometry

Previous ion mobility (IM) studies have demonstrated that varying the drift gas composition can be used to enhance chemical selectivity and resolution, yet there are few drift gas studies aimed at achieving quantitatively reproducible mobility measurements. Here, we critically evaluate the conditions necessary to achieve reproducible collision cross section (CCS) measurements in pure drift gases (helium, nitrogen, argon, and carbon dioxide) using a commercial uniform field drift tube instrument. Optimal experimental parameters are assessed based on the convergence of CCS measurements to reproducible values which are compared with literature values. A suite of calibration standards with diverse masses, biological classes, and charge states are examined to assess chemical selectivity and resolution achievable in each drift gas. Results indicate nitrogen and argon perform similarly and are sufficient for most applications where high resolving power and high peak capacity are desired. Carbon dioxide exhibits more selectivity for resolving structurally heterogeneous compounds, which may be preferable in specific analyte pair separations. Helium demonstrated modest separation capabilities but has utility for comparison to theoretical values and previously published work. In drift gases other than nitrogen, pressure differentials up to 230 mTorr between the drift tube and upstream chamber were optimal for improving correlation to literature values, while in nitrogen, the recommended pressure differential of 150 mTorr was found appropriate. We present recommended experimental parameters as well as gas-specific CCS measurements for structurally homogeneous sets of analytes which are suitable for use by other laboratories as standards for purposes of instrument calibration and overall assessment of IM separation performance. .

74 ATOMIC AND MOLECULAR PHYSICS↗