Developments and applications of real-time high resolution mass spectrometry
Real time high resolution mass spectroscopy using digital computer techniques for data acquisition, processing and presentation
Burlingame, A. L.↗
SEARCH · Engineering Papers
Results for “computational spectroscopy”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Results of the Aerosol Sampling Experiment on the International Space Station
The indoor air quality of the International Space Station (ISS), in terms of particulate matter, has been assessed through a sampling experiment that collected airborne debris for return to Earth. The Aerosol Sampling Experiment took place on ISS in December 2016 and January 2017, with sample return in February 2017. For redundancy, two different aerosol samplers collected particles in two size ranges spanning from 10 nm to hundreds of micrometers. Multiple analysis techniques have been used to characterize the particles, such as reflective light microscopy, manual scanning electron microscopy (SEM) analysis (secondary and backscattered imaging) with energy dispersive spectroscopy (EDS) x-ray analysis, computer controlled scanning electron microscopy (CCSEM) and Raman spectroscopy. Sampling took place in five locations on ISS, with the greatest deposition of particles in Node 3, followed by Node 1, the US Lab and Node 2. The PMM had very few airborne particles, as expected, owing to the lack of human presence. A large proportion of the sampled material consisted of fibers from clothing. Many particles had complex morphologies or contained multiple metals in a carbonaceous matrix. Metal particles were analyzed for each sampling location in terms of both weight and number percent, with 27 heavy metals detected. Fiberglass and TiO2 particles were present in every location. Quantitative analysis results are presented, and where possible, particle emission sources are identified with the intention to fuel discussions on mitigation.
Meyer, Marit E.↗
Abundances from solar flare line spectroscopy
Updating and improvement of computer codes used in the abundance analyses of solar-flare gamma-ray data are described. These modifications are itemized in detail. The abundance analysis technique was then applied to data obtained by the Gamma-Ray Spectrometer of the Solar Maximum Mission spacecraft for the 27 April 1981 solar flare to set constraints on the interacting-particle angular distribution. The results are presented. Research in several other areas was also performed and they are discussed.
Murphy, Ronald J.↗
Recent Advances in Soft Matter Characterization Capabilities Developed at NASA GRC
In 1991, famous French scientist Pierre-Gilles de Genes was awarded Nobel prize for his impactful research in soft matter, more specifically polymers. He is defined as the founding father of soft matter. In his Nobel lecture (https://www.nobelprize.org/uploads/2018/06/gennes-lecture.pdf ) he described soft matter aka complex fluids as materials with two primary features – (a) complexity and (b) flexibility. The sub-categories of soft matter (e.g.- granular materials, polymers, foams, colloids etc.) are defined on the basis of Pierre-Gilles de Gennes’ definition. At NASA GRC, we are pushing the boundaries for fundamental study of soft matter on Lunar Surface. With regard to Lunar surface science, we are focusing on developing capabilities pertaining to granular materials and bio-soft/active matter to facilitate future efforts in ISRU and bio-ISRU capabilities. In order to achieve fundamental goals of soft matter research within the limitations of Lunar environment, the scientific capabilities need to be small, flexible, modular, off the shelf and the focus needs to be more on developing an interdisciplinary capability that leverages the recent growth in AI/ML and Computer Vision to augment our understanding of fundamental science. This strategy would allow us to reduce our resource requirement during launch, installation, and occupied real estate footprint on Lunar surface In this talk, we will go over 3 different capabilities that we have developed in house and in close collaboration – (a) Differential Dynamic Microscopy (DDM), (b) Portable In-situ Chemical Spectroscopy (PICS) and (c) Computer Vision Enabled Observation. At very high level, Differential Dynamic Microscopy (DDM) allows us to study the structure-property-process relation (microrheology) of bio-soft/active matter using optical microscope and improved image analysis capabilities. PICS uses AI/ML-based advanced signal deconvolution and analysis technique that can work with existing portable spectroscopy tools to perform materials analysis (e.g.- granular materials and bio-soft/active matter) inspection on the go. Finally, computer vision enabled analysis allows us to use simple camera images for 3D reconstruction of experimental process and tracking of objects of interest in an experiment. We expect that this detailed process will allow us reach a thorough understanding of soft matter in Lunar environment. The capabilities developed by us will help to validate and establish fundamental understanding in Lunar environment. This will, in turn, allow us to guide future space exploration missions and expand the knowledge base of the scientific and engineering communities.
Suman Sinha Ray↗
Electronic spectroscopy of diatomic molecules
This article provides an overview of the principal computational approaches and their accuracy for the study of electronic spectroscopy of diatomic molecules. We include a number of examples from our work that illustrate the range of application. We show how full configuration interaction benchmark calculations were instrumental in improving the understanding of the computational requirements for obtaining accurate results for diatomic spectroscopy. With this understanding it is now possible to compute radiative lifetimes accurate to within 10% for systems involving first- and second-row atoms. We consider the determination of the infrared vibrational transition probabilities for the ground states of SiO and NO, based on a globally accurate dipole moment function. We show how we were able to assign the a(sup "5)II state of CO as the upper state in the recently observed emission bands of CO in an Ar matrix. We next discuss the assignment of the photoelectron detachment spectra of NO and the alkali oxide negative ions. We then present several examples illustrating the state-of-the-art in determining radiative lifetimes for valence-valence and valence-Rydberg transitions. We next compare the molecular spectroscopy of the valence isoelectronic B2, Al2, and AlB molecules. The final examples consider systems involving transition metal atoms, which illustrate the difficulty in describing states with different numbers of d electrons.
Partridge, Harry↗
Free volume model for molecular weights of polymers
A free volume model has been developed for determining molecular weights of linear polymers. It is based on the size of free volume cells in two geometries of poly(arylene ether ketone)s. Free volume cell sizes in test samples were measured using positron lifetime spectroscopy. The molecular weights computed from free volume cell sizes are in good agreement with the values measured by gel permeation chromatography, with a low angle laser light scattering photometer as the detector. The model has been further tested on two atactic polystyrene samples, where it predicted the ratio of their molecular weights with reasonable accuracy.
Singh, J. J.↗
Instrumentation optimization in Fourier spectroscopy. I - Far infrared beam splitters
Computations of the reflectivity, transmissivity, and efficiency properties for TE, TM, and T45 deg waves of far-infrared beam splitters and of the polarizations induced at both reflection and transmission are described. Effects of variations in the state of polarization, orientation, pointing accuracy, and wavelength of the incident light, as well as variations in refractive index and thickness of the beam splitters, are discussed. These results apply directly to Fourier interferometer-spectrometers. They can be used for optimizing the performance of these instruments. They indicate, in particular, that some advantages may be gained by the use of incident polarized light (angle of polarization smaller than about 45 deg or negative elliptical polarization) or light of large incidence angle (larger than approximately 60 deg) or both.
Deuze, J. L.↗
High resolution ultrasonic spectroscopy system for nondestructive evaluation
With increased demand for high resolution ultrasonic evaluation, computer based systems or work stations become essential. The ultrasonic spectroscopy method of nondestructive evaluation (NDE) was used to develop a high resolution ultrasonic inspection system supported by modern signal processing, pattern recognition, and neural network technologies. The basic system which was completed consists of a 386/20 MHz PC (IBM AT compatible), a pulser/receiver, a digital oscilloscope with serial and parallel communications to the computer, an immersion tank with motor control of X-Y axis movement, and the supporting software package, IUNDE, for interactive ultrasonic evaluation. Although the hardware components are commercially available, the software development is entirely original. By integrating signal processing, pattern recognition, maximum entropy spectral analysis, and artificial neural network functions into the system, many NDE tasks can be performed. The high resolution graphics capability provides visualization of complex NDE problems. The phase 3 efforts involve intensive marketing of the software package and collaborative work with industrial sectors.
Chen, C. H.↗
Biological imaging spectroscopy
Improved detectors, new electro-optical devices and vastly improved computational power for data analysis have fueled the recent interest in combining biology and spectroscopy.
biophotonics imaging spectroscopy↗
Computer controlled X-ray spectrometeric analysis of geological materials
Digital computer controlled X ray fluorescent spectroscopy of geological materials
Weyler, P. A.↗
AVIRIS Reflectance Retrievals: UCSB Users Manual
The following write-up is designed to help students and researchers take Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) radiance data and retrieve surface reflectance. In the event that the software is not available, but a user has access to a reflectance product, this document is designed to provide a better understanding of how AVIRIS reflectance was retrieved. This guide assumes that the reader has both a basic understanding of the UNIX computing environment, and that of spectroscopy. Knowledge of the Interactive Data Language (IDL) and the Environment for Visualizing Images (ENVI) is helpful. This is a working document, and many of the fine details described in the following pages have been previously undocumented. After having read this document the reader should be able to process AVIRIS to reflectance, provided access to all of the code is possible. The AVIRIS radiance data itself is pre-processed at the Jet Propulsion Laboratory (JPL) in Pasadena, California. The first section of this paper describes how to read data from tape and byte-swap the data. Section 2 describes the procedure in preparing support files before running the 'h2o' suite of programs. Section 3 describes the four programs used in the process, h2olut9.f, h2ospl9.f, vlsfit9.f and rfl9.f.
Roberts, Dar A.↗
Reformatting Data From X-Ray Photoelectron Spectroscopy
ASCITOVG program for IBM PC-series computers creates files in binary format from columns of numbers in American National Standard Code for Information Interchange (ASCII) format. Files suitable for DEC PDP-11/73 computer under Micro-RSX operating system running the VGS-5000 Enhanced Data Processing (EDP) software package which analyzes data with color graphics display, speeding up analysis compared with batch job processing. Written in FORTRAN.
Abel, P. B.↗
A method of solving sets of nonlinear algebraic equations Progress report
Methods for solving nonlinear algebraic equations in computer programs for nuclear magnetic resonance spectroscopy
Adler, R. J.↗
CARS measurements of temperature and species number density in supersonic combusting flow
A supersonic combustion burner has been probed by coherent anti-Stokes Raman Spectroscopy and the results compared with computational fluid dynamics. Simultaneous measurement of temperature, nitrogen number density and oxygen number density have been acquired throughout the external combustion region. Preliminary calculations have been made on this system to estimate the burner performance. Comparisons of these techniques are included.
Antcliff, Richard R.↗
Survey of infrared measurement techniques and computational methods in radiant heat transfer. transfer.
Survey of IR measurement techniques and computational methods in radiant heat transfer
MEASURING APPARATUS↗
Utilizing Experimental-based Line Positions for Semi-empirical IR Line Lists
Molecular IR line lists computed from semi-empirically refined ab initio potential energy surface and high quality ab initio dipole moment surface may have line position accuracy typically within 0.01 - 0.05 cm−1. For high resolution spectroscopy databases, it is necessary to integrate the computed theoretical IR intensities with the line positions accurately determined from experiments and (or) reliably derived from Effective Hamiltonian models. However, it is not a trivial task, and the choices in reality are heavily contingent upon the coverage, consistency, and accuracy of the data available for a specific molecule or isotopologue. We will present several approaches applied to recent Ames IR line lists of CO 2 1, N 2 O 2 , and OCS to demonstrate how challenging such integration may become, and what we have learned From these projects. Discussions will focus on the relation between each different scenario and the corresponding choice or solution, including their advantages and limits, how the semi-empirical IR line lists can help, and what else may be needed for future improvements. We will emphasize that the “Theory+Experiment” synergy may still play significant role in the determination of the best line positions.
Effective Hamiltonian models↗
Support of Integrated Health Management (IHM) through Automated Analyses of Flowfield-Derived Spectrographic Data
Flow-field analysis techniques under continuing development at NASA's Marshall Space Flight Center are the foundation for a new type of health monitoring instrumentation for propulsion systems and a vast range of other applications. Physics, spectroscopy, mechanics, optics, and cutting-edge computer sciences merge to make recent developments in such instrumentation possible. Issues encountered in adaptation of such a system to future space vehicles, or retrofit in existing hardware, are central to the work. This paper is an overview of the collaborative efforts results, current efforts, and future plans.
Patrick, Marshall C.↗
Hydrogenation of polycyclic aromatic hydrocarbons as a factor affecting the cosmic 6.2 micron emission band
While many of the characteristics of the cosmic unidentified infrared (UIR) emission bands observed for interstellar and circumstellar sources within the Milky Way and other galaxies, can be best attributed to vibrational modes of the variants of the molecular family known as polycyclic aromatic hydrocarbons (PAH), there are open questions that need to be resolved. Among them is the observed strength of the 6.2 micron (1600 cm(-1)) band relative to other strong bands, and the generally low strength for measurements in the laboratory of the 1600 cm(-1) skeletal vibration band of many specific neutral PAH molecules. Also, experiments involving laser excitation of some gas phase neutral PAH species while producing long lifetime state emission in the 3.3 micron (3000 cm(-1)) spectral region, do not result in significant 6.2 micron (1600 cm(-1)) emission. A potentially important variant of the neutral PAH species, namely hydrogenated-PAH (H(N)-PAH) which exhibit intriguing spectral correlation with interstellar and circumstellar infrared emission and the 2175 A extinction feature, may be a factor affecting the strength of 6.2 micron emission. These species are hybrids of aromatic and cycloalkane structures. Laboratory infrared absorption spectroscopy augmented by density function theory (DFT) computations of selected partially hydrogenated-PAH molecules, demonstrates enhanced 6.2 micron (1600 cm(-1)) region skeletal vibration mode strength for these molecules relative to the normal PAH form. This along with other factors such as ionization or the incorporation of nitrogen or oxygen atoms could be a reason for the strength of the cosmic 6.2 micron (1600 cm(-1)) feature.
Cosmic Dust/analysis↗