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MethodOpt: a Shiny-based graphical user interface for multivariate optimization of sampling and analytical instrumentation

Method optimization is an important step in producing useful data in various experimental settings involving the use of sampling and analytical instrumentation, such as gas-chromatography mass-spectrometry or other analytical techniques. However, traditional optimization techniques often lack the sophistication of more modern optimization techniques developed in areas of applied mathematics. A graphical user interface has been developed that implements a multivariate, multi-objective optimization technique for spectra-generating sampling and analytical instrumentation, which saves substantial time and resources compared to the more traditional approaches to method development.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND

GMI Instrument Spin Balance Method, Optimization, Calibration, and Test

The Global Microwave Imager (GMI) instrument must spin at a constant rate of 32 rpm continuously for the 3 year mission life. Therefore, GMI must be very precisely balanced about the spin axis and CG to maintain stable scan pointing and to minimize disturbances imparted to the spacecraft and attitude control on-orbit. The GMI instrument is part of the core Global Precipitation Measurement (GPM) spacecraft and is used to make calibrated radiometric measurements at multiple microwave frequencies and polarizations. The GPM mission is an international effort managed by the National Aeronautics and Space Administration (NASA) to improve climate, weather, and hydro-meteorological predictions through more accurate and frequent precipitation measurements. Ball Aerospace and Technologies Corporation (BATC) was selected by NASA Goddard Space Flight Center to design, build, and test the GMI instrument. The GMI design has to meet a challenging set of spin balance requirements and had to be brought into simultaneous static and dynamic spin balance after the entire instrument was already assembled and before environmental tests began. The focus of this contribution is on the analytical and test activities undertaken to meet the challenging spin balance requirements of the GMI instrument. The novel process of measuring the residual static and dynamic imbalances with a very high level of accuracy and precision is presented together with the prediction of the optimal balance masses and their locations.

Ayari, Laoucet

GMI Instrument Spin Balance Method, Optimization, Calibration and Test

The Global Microwave Imager (GMI) instrument must spin at a constant rate of 32 rpm continuously for the 3-year mission life. Therefore, GMI must be very precisely balanced about the spin axis and center of gravity (CG) to maintain stable scan pointing and to minimize disturbances imparted to the spacecraft and attitude control on-orbit. The GMI instrument is part of the core Global Precipitation Measurement (GPM) spacecraft and is used to make calibrated radiometric measurements at multiple microwave frequencies and polarizations. The GPM mission is an international effort managed by the National Aeronautics and Space Administration (NASA) to improve climate, weather, and hydro-meteorological predictions through more accurate and frequent precipitation measurements. Ball Aerospace and Technologies Corporation (BATC) was selected by NASA Goddard Space Flight Center to design, build, and test the GMI instrument. The GMI design has to meet a challenging set of spin balance requirements and had to be brought into simultaneous static and dynamic spin balance after the entire instrument was already assembled and before environmental tests began. The focus of this contribution is on the analytical and test activities undertaken to meet the challenging spin balance requirements of the GMI instrument. The novel process of measuring the residual static and dynamic imbalances with a very high level of accuracy and precision is presented together with the prediction of the optimal balance masses and their locations.

Ayari, Laoucet

Advanced Method Optimization for Sampling and Analysis Instrumentation

This work presents a generalized approach for analytical method optimization that branches the gap between techniques historically employed and accurate modern optimization techniques suitable for various applications. The novelty of the described strategy is the utilization of multivariate, multiobjective optimization with Karush-Kuhn-Tucker conditions to bound the optimization space to solutions within the physical limitations of instrumentation. Briefly, the basic steps outlined in this paper are to (1) determine the objective(s) that should be maximized or minimized based on the goals of the analytical application, (2) conduct a screening experiment, (3) perform ANOVA to determine the parameters which have a statistically significant effect on the objective, (4) conduct an experiment (e.g., Box-Behnken design) to collect data for fitting the objective equation, and (5) determine the physical constraints of the parameters and solve the Lagrangian to determine the optimal method parameters. A broad approach to optimization target selection allows for robust method tuning to develop improved data sets amenable for chemometrics and machine learning algorithm development. Gas chromatography-mass spectrometry was selected as a use case due to its broad use across scientific fields and time-consuming method development involving numerous parameters. In conclusion, this strategy can reduce the cost of research, improve data quality, and enable the rapid development of new analytical technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

A Large Bore Conduction Cooled Superconducting Magnet for the Princeton Axion Search

Princeton University (PU) is designing and building a new experiment, called the Princeton Axion Search (PXS), that aims to discover (or exclude) Quantum Chromodynamics (QCD) axions in the 0.8–2 μeV mass range that are the cosmological dark matter. Core elements of the experiment are new, and in particular new to the search for axion dark matter. An essential component of the experiment is a 5 T superconducting magnet with a total bore volume of ~500 L. The Princeton Plasma Physics Laboratory (PPPL), a Department of Energy (DOE) Laboratory managed by Princeton University, has the unique expertise and experimental facilities to design and construct such a solenoid magnet assembled with the cavity resonator for PXS. To support this, PPPL utilizes legacy ITER-Nb3Sn conductors, along with its experimental facilities and expertises to design, build and test low-cost conduction-cooled superconducting solenoid magnets to be integrated into the axion detector. This paper discusses the various coil design and integration challenges in the large bore conduction cooled magnet in support of PXS. In conclusion, the proposed instrumental methods will help optimize the path to future and more ambitious axion searches at lower masses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Adversarial Binaries: AI-guided Instrumentation Methods for Malware Detection Evasion

Adversarial binaries are executable files that have been altered without loss of function by an AI agent in order to deceive malware detection systems. Progress in this emergent vein of research has been constrained by the complex and rigid structure of executable files. Although prior work has demonstrated that these binaries deceive a variety of malware classification models which rely on disparate feature sets, a consensus as to the best approach has not been reached, either in terms of the optimization algorithms or the instrumentation methods. Furthermore, although inconsistencies in the data sets, target classifiers, and functionality verification methods make head-to-head comparisons difficult, here we extract lessons learned and make recommendations for future research.

malware obfuscation

Optimal Design of Calibration Signals in Space Borne Gravitational Wave Detectors

Future space borne gravitational wave detectors will require a precise definition of calibration signals to ensure the achievement of their design sensitivity. The careful design of the test signals plays a key role in the correct understanding and characterization of these instruments. In that sense, methods achieving optimal experiment designs must be considered as complementary to the parameter estimation methods being used to determine the parameters describing the system. The relevance of experiment design is particularly significant for the LISA Pathfinder mission, which will spend most of its operation time performing experiments to characterize key technologies for future space borne gravitational wave observatories. Here we propose a framework to derive the optimal signals in terms of minimum parameter uncertainty to be injected to these instruments during its calibration phase. We compare our results with an alternative numerical algorithm which achieves an optimal input signal by iteratively improving an initial guess. We show agreement of both approaches when applied to the LISA Pathfinder case.

LISA Path_nder mission

Studying the MLT by a Combined Analysis of SABER/TIMED and Lidar Measurements

The SABER instrument on board the TIMED Satellite is a limb scanning infrared radiometer designed to measure temperature and minor constituent vertical profiles and energetics parameters in the mesosphere and lower thermosphere (MLT). The measurements have been performed continuously since January 25, 2002 to provide excellent coverage for both hemispheres. The Leibniz-Institute of Atmospheric Physics (LAP) at Kuehlungsborn, Germany (54N, 12E) operates two lidar instruments, using three different temperature measurement methods, optimized for three altitude ranges. The total altitude range of the lidar installation lies from 1 to 105 km. Another instrument used for intercomparison is the ALOMAR RMR lidar, located at Andoya, Norway (69N, 16E). We have searched the SABER and lidar datasets for coincidental common volume measurements within plus or minus 1 degree in latitude, plus or minus 2 degrees in longitude and approx. 1 hour in time for the sake of (a) comparison of measured temperatures; (b) validation of the models used in SABER data analysis; and (c) extracting new information about MLT parameters. In this work we applied the non-LTE ALI-ARMS code designed to calculate the nonequilibrium radiance in different viewing geometries to the analysis of measurements which satisfied these search criteria. The results of this analysis (a) support the application of higher value of CO2-O quenching rate (6e-12 cubic centimeters per second) by the non-LTE temperature retrievals from the SABER 15 micrometer limb radiance data, and (b) demonstrate the importance of accounting for the vibrational-vibrational energy exchange among the CO2 isotopes for accurate temperature retrievals. Using temperature profiles obtained in lidar measurements as inputs for the retrieval algorithm we also retrieved the nighttime CO2 densities from the SABER 15 micrometer limb radiances and compared them with the model and climatology CO2 data used in the SABER nighttime temperature retrievals.

Feofilov, A. G.

Structured-groove phase gratings for control and optimization of the spectral efficiency

Phase gratings are used as dispersers in a variety of imaging spectroscopic instruments. However, conventional phase gratings provide limited spectral range and flexibility to fully optimize instrument performance for challenging applications. Presented here is a new design method that tailors and optimizes the spectral efficiency by introducing an arbitrary structure into the grating groove profile.

diffraction gratings

AVHRR-Based Polar Pathfinder Products: Evaluation, Enhancement and Transition to MODIS

Study of the environment has historically been done with observations and measurements in relatively few local areas. While some of these have been done over long time spans, most have not. The NOAA/NASA Pathfinder project was initiated to complement these data sets with satellite data that can provide information over larger spatial areas and longer time spans. The AVHRR Polar Pathfinder (APR) program was part of this project. The APR was to supply data from the NOAA AVHRR instruments that was consistently generated in a format usable to a wide range of scientific investigators. A grant was obtained from the NASA Research Announcement 97-MTPE-03 to evaluate the APP products, to provide any enhancements, and to compare with products from the new MODIS instrument. There was about a two year overlap between the projects, and this validation effort had several impacts on the APP products. The APP products are derived from the instruments aboard 4 NOAA satellites, NOAA-7, 9, 11, and 14. Initial validation efforts compared the thermal calibrations of these instruments, and differences are found. Calibration has undergone many revisions and techniques have changed since the satellites were launched. The first calibration methods were optimized for global ocean temperatures, as this was one of the primary and important uses of the AVHRR instruments. As the APP program started, newer methods that provided more accurate temperature retrievals over a wider range of temperatures were being developed. The calibration of a wider range of temperatures were necessary because of the extremely low values in the polar regions. These methods were also designed so that calibrated data was also consistent between all the NOAA satellites. These newer calibration methods were then adopted primarily because of the initial finding of this validation effort.

Fowler, Charles

Optimized bandpasses for the Habitable Worlds Observatory's exoEarth survey

A primary scientific goal of the future Habitable Worlds Observatory will be the direct detection and characterization of Earth-like planets. Estimates of the exoplanet yields for this concept will help guide mission design through detailed trade studies. It is therefore critical that yield estimation codes optimally adapt observations to the mission’s performance parameters to ensure accurate trade studies. To aid in this, we implement wavelength optimization in yield calculations for the first time, allowing the yield code to determine the ideal detection and characterization bandpasses. We use this capability to confirm the observational wavelength assumptions made for the large UV/Optical/IR surveyor, design B (LUVOIR-B) study, namely that the optimum detection wavelength is 500 nm for the majority of targets and the optimum wavelength to detect water is near 1000 nm, given LUVOIR-B’s assumed instrument performance parameters. We show that including the wavelength-dependent albedo of an Earth twin as a prior provides no significant benefit to the yields of exoEarth candidates and caution against tuning observations to modern Earth twins. We also show that coronagraphs whose inner working angles are similar to step functions may benefit from wavelength optimization and demonstrate how wavelength-dependent instrument performance can impact the optimum wavelengths for detection and characterization. The optimization methods we implement automate wavelength selection and remove uncertainties regarding these choices, helping to adapt the observations to the instrument’s performance parameters.

telescopes

Optimal design and evaluation criteria for acoustic emission pulse signature analysis

Successful pulse recording and evaluation is strongly dependent on the instrumentation system selected and the method of analyzing the pulse signature. The paper studies system design, signal analysis techniques, and interdependences with a view toward defining optimal approaches to pulse signal analysis. For this purpose, the instrumentation system is modeled, and analytical pulses, representative of the types of acoustic emissions to be distinguished are passed through the system. Particular attention is given to comparing frequency spectrum analysis and deconvolution referred to as time domain reconstruction of the pulse or pulse train. The possibility of optimal transducer-filter system parameters is investigated. Deconvolution of a pulse is shown to be a superior approach for transient pulse analysis. Reshaping of a transducer output back to the original input pulse is possible and gives an accurate representation of the generating pulse in the time domain. Any definable transducer and filter system can be used for measurement of pulses by means of the deconvolution method. Selection of design variables for general usage is discussed.

Houghton, J. R.

Advanced Method Optimization with Categorical and Constrained Continuous Parameters

Traditional approaches to analytical method optimization (e.g., univariate and “guess-and-check”) can be time-consuming, costly, and often fail to identify true optima within the parameter space. Previous work defined and implemented a generalized technique for method optimization for continuous method parameters, but a knowledge gap remains for the incorporation of categorical variables into these advanced method optimization schemes. This work presents and validates a generalized optimization approach that incorporates both continuous and categorical variables while also utilizing a multivariate, multiobjective optimization scheme with Karush–Kuhn–Tucker conditions to bound the optimization space to solutions within the physical limitations of the parameter space. Method optimization from a case study using GC–MS for the analysis of 11 analytical standards with objectives to minimize peak width and maximize peak height resulted in a 3 orders of magnitude improvement in the average peak height and a 2 orders of magnitude improvement in the average peak width compared to the least optimal (but reasonable) instrumental parameters utilized in this study. This approach to optimization allows for a customizable method optimization in which users can include both continuous and categorical variables to achieve objectives specific to their analytical goals. This approach significantly reduces the labor and cost associated with traditional method development approaches and can be applied in a variety of scientific fields across a range of laboratory techniques (e.g., instrument method development, sample preparation, and extraction techniques).

Amorphous materials

Numerically Optimized Coronagraph Designs for the Habitable Exoplanet Imaging Mission (HabEx) Concept

The primary science goal of the Habitable Exoplanet Imaging Mission (HabEx), one of four candidate flagship missions under investigation, is to image and spectrally characterize Earth-like exoplanets. It is well known that pupil obscurations degrade coronagraphic performance and complicate coronagraph design, so HabEx is planned to have an off-axis, unobscured primary mirror. We utilize the circular symmetry of the aperture to investigate 1D-radial coronagraph optimization methods that are prohibitively time-consuming or intractable in 2D, such as diffractive pupil remapping and concurrent, multi-plane optimization. We also directly constrain sensitivities to dynamic, low-order Zernike aberrations, which are separable in polar coordinates and can thus be propagated as 1D-radial integrals. The mask technologies in our designs claim heritage from the extensive modeling and testbed experiments performed by the Wide-Field Infrared Survey Telescope (WFIRST) Coronagraph Instrument (CGI) project. In this paper, we detail our optimization methods and outline future work to complete our design survey.

Balasubramaian, Kunjithapatham

Optimization studies for the development of adaptive wall wind tunnel

The development of adaptive wall wind tunnels makes it possible to establish interference-free boundaries in the region of the model. It is, therefore, feasible to simulate free air conditions. However, the amount of total testing time involved in establishing the required conditions and the complexity of the needed instrumentation prevent currently the use of such methods for routine production testing. Optimization studies have been proposed with the objective to find approaches which will make a more extended application of adaptive wall techniques possible. A new 25cm x 11cm adaptive wall test section was designed and installed to carry out some of these studies. Investigations envisaged are related to the development of a one step convergence method to reduce total testing time, and to measurement procedures which will permit a simplification of the instrumentation. Attention is given to the proposed concept, the test section, instrumentation, and the influence coefficients.

Bodapati, S.

Optimization of payload placement on arbitrary spacecraft

A systematic method for determining the optical placement of instrumentation on an arbitrary spacecraft is described. The method maximizes the resource utilization by minimizing the spacecraft's need for propulsive attitude control. The mathematical program developed with considerations toward reducing the size of the optimization effort is presented.

Ferebee, Melvin J., Jr.

Shaping Diffraction-Grating Grooves to Optimize Efficiency

A method of shaping diffraction-grating grooves to optimize the spectral efficiency, spectral range, and image quality of a spectral imaging instrument is under development. The method is based on the use of an advanced design algorithm to determine the possibly complex shape of grooves needed to obtain a desired efficiency-versus-wavelength response (see figure). Then electron- beam fabrication techniques are used to realize the required groove shape. The method could be used, for example, to make the spectral efficiency of the grating in a given wavelength range proportional to the inverse of the spectral efficiency of a photodetector array so that the overall spectral efficiency of the combination of the grating and the photodetector array would be flat. The method has thus far been applied to one-dimensional gratings only, but in principle, it is also applicable to two-dimensional gratings. The algorithm involves calculations in the spatial-frequency domain. The spatial-frequency spectrum of a grating is represented as a diffraction-order spectral-peak-width function multiplied by an efficiency function for a single grating groove. This representation affords computational efficiency and accuracy by making it possible to consider only the response from one grating groove (one period of the grating), instead of from the whole grating area, in determining the response from the entire grating. This combination of efficiency and accuracy is crucial for future extensions of the algorithm to two-dimensional designs and to designs in which polarization must also be taken into account. The algorithm begins with the definition of target values of relative efficiency that represent the desired spectral response of the grating in certain spectral frequencies calculated from the diffraction order and wavelength. The grating period is divided into a number of cells - typically, 100. The phase contribution from each cell is determined from the phase of the incident electromagnetic wave and the height of the grating surface in the cell. The total contribution from all cells to each target value is then calculated. Then a method known to specialists as the optimum-rotation-angle method is used to adjust the height of each cell so that the total response from all cells is optimized. The computation is iterative and continues until the desired response is obtained. In the event that the desired response is unphysical, the algorithm nevertheless strives to generate a grating-grove profile for which the response approximates the desired one as closely as possible.

Backlund, John

Gas Chromatograph Method Optimization Trade Study for RESOLVE: 20-meter Column v. 8-meter Column

RESOLVE is the payload on a Class D mission, Resource Prospector, which will prospect for water and other volatile resources at a lunar pole. The RESOLVE payload's primary scientific purpose includes determining the presence of water on the moon in the lunar regolith. In order to detect the water, a gas chromatograph (GC) will be used in conjunction with a mass spectrometer (MS). The goal of the experiment was to compare two GC column lengths and recommend which would be best for RESOLVE's purposes. Throughout the experiment, an Inficon Fusion GC and an Inficon Micro GC 3000 were used. The Fusion had a 20m long column with 0.25mm internal diameter (Id). The Micro GC 3000 had an 8m long column with a 0.32mm Id. By varying the column temperature and column pressure while holding all other parameters constant, the ideal conditions for testing with each column length in their individual instrument configurations were determined. The criteria used for determining the optimal method parameters included (in no particular order) (1) quickest run time, (2) peak sharpness, and (3) peak separation. After testing numerous combinations of temperature and pressure, the parameters for each column length that resulted in the most optimal data given my three criteria were selected. The ideal temperature and pressure for the 20m column were 95 C and 50psig. At this temperature and pressure, the peaks were separated and the retention times were shorter compared to other combinations. The Inficon Micro GC 3000 operated better at lower temperature mainly due to the shorter 8m column. The optimal column temperature and pressure were 70 C and 30psig. The Inficon Micro GC 3000 8m column had worse separation than the Inficon Fusion 20m column, but was able to separate water within a shorter run time. Therefore, the most significant tradeoff between the two column lengths was peak separation of the sample versus run time. After performing several tests, it was concluded that better detection via good peak separation with a longer run time is a better asset than moderate peak separation with a shorter run time. Even given that RESOLVE is highly interested in water and that mission timeline is of significant importance given the short seven-to-ten-day mission timeline, worse detection with an 8m column may lead to overlooking other substances existing on the moon that could advance planetary science. Thus, I recommend the 20m column. However, if mission timeline and water separation are deemed the highest priority, the 8m column should be selected due to its ability to separate water within a shorter run time than the 20m column.

Column