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Initial On-Orbit Spectral Calibration of the PACE Ocean Color Instrument

The NASA Plankton, Aerosol, Cloud, and ocean Ecosystem (PACE) mission Project Science Team has used Ocean Color Instrument (OCI) measurements of Fraunhofer lines in spectra of sunlight reflected by the solar diffuser and measurements of atmospheric absorption bands in cloudtop and ocean spectra to characterize the spectral calibration of OCI on orbit. Multiple lines have been analyzed for both the ultraviolet to visible (UVVIS, 340−607 nm) and visible to near-infrared (VISNIR, 597−897 nm) grating spectrographs. The spectrographs yield hyperspectral observations with 5 nm bandwidths and 0.625 nm sampling intervals. The on-orbit observations have been compared with the prelaunch spectral calibration of OCI performed by the Goddard Laser for Absolute Measurement of Radiance (GLAMR) during thermal vacuum testing to track any changes in the calibration since launch. The calibration analyzed the line positions and strengths for the Fraunhofer lines for each spectrograph by comparing the solar spectra measured by OCI with predicted solar spectra derived from the solar reference spectrum and the BRDF of the solar diffuser, convolved with the OCI relative spectral responses. The calibration also compared the line positions of the atmospheric absorption bands with the model transmissions used by the PACE Project. The line position comparisons show that the root mean square (RMS) spectral difference between the measured and predicted spectra is 0.15 nm, the average spectral shift is 0.062 nm, and the residual spectral dispersion over the wavelength range of the Fraunhofer lines is 0.17 nm. All three estimates of the spectral accuracy of OCI meet the instrument functional requirement of a spectral accuracy of 0.5 nm and are well within the 0.625 nm sampling interval of the data. The line strength comparisons between measured and predicted spectra are essentially the same. These results show that the spectral calibration of OCI on orbit has not drifted since the prelaunch calibration of OCI by GLAMR and that the on-orbit spectral calibration of OCI is stable over time. These results also provide a baseline for monitoring the future spectral performance of OCI on orbit.

Radiometric Calibration↗

NASA NTRS1981

Loran-C plotting program for plotting lines of position on standard charts

A set of programs used to plot Loran C lines of position on any common map or standard aviation sectional chart are given. The Loran C plotting program JRPLOT FORTRAN uses a standard Calcomp compatible plotting subroutine package for the Hewlett-Packard 7203A graphic plotter. The programs are designed to be run on an IBM System 370 computer. A simple add subtract method is used to calculate the lines of position. A description of how to use the program and some methods of operation are given.

Roman, J. P.↗

NASA NTRS1982

Spectroscopic requirements for HALOE: An analysis of the HCl and HF channels

Spectral line parameters that have absorption features within the HCl and HF channels of the Halogen Occultation Experiment (HALOE) were evaluated. Line positions and identification of stratospheric and solar absorption features in both channels are presented based on an analysis of high-resolution, balloon-borne solar occultation spectra. For the relevant HCl and HF lines and for transitions of the interfering species, the accuracy of the following spectral parameters was assessed: line positions, line strengths, lower state energies, air-broadened collisional half-widths, and temperature dependence of the air-broadened half-widths. In addition, since the HALOE instrument and calibration cells are filled with mixtures of HCl in N2 and HF in N2, the self-broadened and N2-broadened HF and HCl half-widths were also considered.

Rinsland, C. P.↗

NASA NTRS2019

Isotopologue Consistency of Semi-Empirically Computed InfraRed Line Lists and Further Improvement for Rare Isotopologues: CO2 and SO2 Case Studies.

The semi-empirical molecular rovibrational IR line lists, such as ExoMol, TheoReTs, and Ames, combine the experimental accuracy and theoretical power to reach better than 0.1 cm-1 accuracy for line positions and better than 80-90% agreement for line intensities. The quality of these existing semi-empirical IR lists allows further improvements of intensity and line positions for those unobserved minor isotopologues. This paper presents our new BTRHE (Best Theory + Reliable High-resolution Experiment) strategy implementation. For line intensity, the isotopologue consistency and the patterns of mass dependence in the Ames-296K SO2 and CO2 IR lists are quantitatively presented along the mass-inverse coordinates. The consistency and patterns are better than those in existing experimental data. The methodology proposed here can be used to identify inconsistencies, outliers, and mistakes in intensities, and help improve Effective Dipole Model (EDM) and molecular IR databases. We call for an experimental study on the 50006 and 60007 bands of CO2 628. For line position predictions, a simple approach combining the variational IR line lists with Effective Hamiltonian (EH) model may refine the effective rotational constants A0/B0/C0 and quartic centrifugal distortion constants of minor isotopologues. The prediction accuracy may be improved by two orders of magnitude, i.e. reaching 0-5 MHz prediction accuracy in the range of J<20-30, Ka<10-20, and 0.01-0.02 MHz accuracy for A0/B0/C0. Several important factors have been systematically investigated and discussed, e.g. convergence, uncertainties, higher order terms, fixing EH parameters, mass coordinates, etc. Amicrowave (MW) line set consisting of 644,636 strong transitions for all 30 isotopologues and corresponding refined EH(Ames) parameters are reported in the supplementary material. This approach may be easily extended to rovibrational bands, hot bands, and other molecular systems.

Xinchuan Huang↗

NASA NTRS1978

Observations of the 51.8 micron (O III) emission line in Orion

The 51.8 micron fine structure transition P2:3P2 3P1 for doubly ionized oxygen was observed in the Orion nebula. The observed line strength is of 5 plus or minus 3 times 10 to the minus 15th power watt/sq cm is in good agreement with theoretical predictions. Observations are consistent with the newly predicted 51.8 micron line position. The line lies close to an atmospheric water vapor feature at 51.7 micron, but is sufficiently distant so that corrections for this feature are straightforward. Observations of the 51.8 (O III) line are particularly important since the previously discovered 88 micron line from the same ion also is strong. This pair of lines should, therefore, yield new data about densities in observed H II regions; or else, if density data already are available from radio or other observations, the lines can be used to determine the differential dust absorption between 52 and 88 micron in front of heavily obscured regions.

Melnick, G.↗

NASA NTRS1979

Infrared methane spectra between 1120 per cm and 1800 per cm - A new atlas

A new atlas of CH4 lines in the 1120-1800-per cm region has been generated, based on laboratory spectra taken with a Nicolet interferometer at 0.06-per cm resolution with 635-cm path length at pressures of 0.98 torr, 4.86 torr, and 19.97 torr. A compilation of line positions and line intensities includes 1339 CH4 lines, several hundred of which have not been previously observed.

Blatherwick, R. D.↗

NASA NTRS1984

Analysis of carbon dioxide bands near 2.2 micrometers

Carbon dioxide is one of the more important atmospheric infrared-absorbing gases due to its relatively high, and increasing, concentration. The spectral parameters of its bands are required for understanding radiative heat transfer in the atmosphere. The line intensities, positions, line half-widths, rotational constants, and band centers of three overlapping bands of CO2 near 2.2 microns are presented. Non-linear least squares (NLLS) regression procedures were employed to determine these parameters.

Abubaker, M. S.↗

NASA NTRS2014

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

Sulfur Dioxide (SO2)↗

NASA NTRS2001

Tunable Far Infrared Studies in Support of Stratospheric Measurements

This report summarizes research done under NASA Grant NAG5-4653. The research performed under this grant has been a collaboration between institutions including the Smithsonian Astrophysical Observatory, the National Institute of Standards and Technology, the University of Oregon, and the NASA Langley Research Center. The program has included fully line-resolved measurements of submillimeter and far infrared spectroscopic line parameters (pressure broadening coefficients and their temperature dependences, and line positions) for the analysis of field measurements of stratospheric constituents, far infrared database improvements, and studies for improved satellite measurements of the Earth's atmosphere. This research program is designed to enable the full utilization of spectra obtained in far infrared/submillimeter field measurements, such as FIRS-2, FILOS, IBEX, SLS, EosMLS, and proposed European Space Agency measurements of OH (e.g., PIRAMHYD and SFINX) for the retrieval of accurate stratospheric altitude profiles of key trace gases involved in ozone layer photochemistry. For the analysis of the spectra obtained in the stratosphere from far infrared measurements it is necessary to have accurate values of the molecular parameters (line positions, strengths, and pressure broadening coefficients) for the measured molecules and for possible interfering species. Knowledge of line positions is in increasingly good shape, with some notable exceptions. The increase in position information includes research that has been performed in the present program of research on HO2, H2O, H2O2, O3, HCl, HF, HBr, HI, CO, OH, and ClO. Examples where further line position studies are necessary include hot band and minor isotopomer lines of some of the major trace species (H2O, O3) and normal lines of some triatomic and larger molecules (NO2). Knowledge of strengths is in generally good shape, since most of the lines are from electric dipole transitions whose intensities are well determined from Stark effect measurements; exceptions include some molecules with large vibration-rotation interactions (NO2) and internal motions (H2O2 above the lowest torsional state). The line parameters that are still the least well determined are pressure broadening coefficients, and their temperature coefficients, These are strongly dependent on the quantum states involved in the transitions, in a way that is much more complex than the simple projection by directional cosine matrix elements involved in determination of rotational line strengths from static dipole moments. The following molecules have now been measured or detected in the atmosphere using far infrared and millimeter-wave emission spectroscopy from balloon- and satellite-borne spectrometers: OH, HO2, H2O (including minor isotopomers and hot band lines), H2O2, O3P, O2 (including minor isotopomers), O3 (including minor isotopomers and hot band lines), HOCl, HCl, HF, HBr, CIO, CO, CO2, N2O, NO2, N2O5, HNO3, ClNO3, and HCN. Many of these species have spectral lines that are saturated in stratospheric spectra. In these cases, the measured line equivalent widths are proportional to (line strength x Lorentz width) (exp 1/2) so that the pressure broadening coefficients are as important as the line intensities in determining concentration profiles. Interpretation of field measurements for these species have required ongoing measurement programs of pressure broadening measurements. Other species (HO2, HGCl, H2O2, HBr, and NO2, as examples) have required further line position studies in order to fully analyze the field measurements.

Chance, Kelly V.↗

NASA NTRS1998

Positions and Intensities in the 2v4/v1/v3 Vibrational System of 14NH3 near 3 mu m

Line positions and line intensities of the v1, v3 and 2V4 bands of 14NH3 were analyzed using line positions from 0.0054 cm-1 apodized resolution FT spectra recorded at Orsay and using line intensities from 0.011 cm-1 unapodized resolution FT spectra recorded at Kitt peak National Observatory. The theoretical model and the set of programs developed for treating the infrared system v1/v3/2v4 of ammonia are briefly discussed.

ammonia Jupiter infrared mapping↗

NASA NTRS1998

Line Assignments and Position Measurements in Several Weak CO2 Bands Between 4590/cm and 7930/cm

A substantial set of CO2 spectra from 4500 to 12000/cm has been obtained at Ames with 1500 m path length using a Bomem DA8 FTS. The signal/noise was improved compared to prior spectra obtained in this laboratory by including a filter wheel limiting the band-pass of each spectrum to several hundred per cm. We have measured positions of lines in several weak bands not previously resolved in laboratory spectra. Using our positions and assignments of lines of the Qbranch of the 31103-00001 vibrational band at 4591/cm, we have redetermined the rotational constants for the 31103f levels. Q-branch lines of this band were previously observed, but misassigned, in Venus spectra by Mandin. The current HITRAN values of the rotational constants for this level are incorrect due to the Q-branch misassignments. Our prior measurements of the 21122-00001 vibrational band at 7901/cm were limited to Q-and R-branch lines; with the improved signal/noise of these new spectra we have now measured lines in the weaker P branch. The 21122 (Gv = 790148/cm) levels are known to be perturbed by the 32211 (G(sub v) = 789757/cm) levels; new DND calculations predict that high-J lines of the forbidden 32211-00001 vibrational band 'borrow' intensity from the corresponding transitions of the 21122-00001 band. We have identified such Q- and R-branch transitions of the 32211-00001 band from 26 < J" < 44, based on our position measurements of lines in the 32211-02201 band at 6562/cm.

Giver, L. P.↗

NASA NTRS2012

Preliminary Modeling of CH3D From 4000 to 4550 cm (exp-1)

A new study of 12CH3D line positions and intensities was performed for the upper portion of the Enneadecad polyad between 4000 and 4550/cm. For this, FTIR spectra were recorded with D-enriched methane samples (at 80 K with a Bruker 125 IFS at 0.005/cm resolution and at 291 K with the McMath-Pierce FTS at 0.011/cm resolution, respectively). Line positions and intensities were retrieved by least square curve-fitting procedures and analyzed using the effective Hamiltonian and the effective dipole moment expressed in terms of irreducible tensor operators adapted to symmetric top molecules. Initially, only the cold spectrum was used to identify quantum assignments and predict 12CH3D relative intensities in this region. To assign higher quanta up to J equal 14, additional line positions and intensities were obtained from two room temperature spectra. In the final stage, measured intensities from both the cold and the room temperature data were normalized to corresponding values at 296 K and then averaged. Combining the two temperature datasets confirmed the assumed quantum assignments and also demonstrated the relative accuracies to be better than 70.0002/cm for line positions and at least +/-6% for intensities so that approx.1160 features were selected. Including additional assignments from the room temperature spectra alone permitted 1362 line intensities of 11 bands (involving 23 vibrational symmetry components) to be reproduced with an RMS of 9%. Over 4085 selected positions for 12 bands were modeled to 0.008/cm. Nevertheless a number of known assignments could not be modeled to within our experimental precisions. More work is needed to obtain a complete characterization of this complex polyad.

Nikitin, A. V.↗

NASA NTRS1982

Loran-C plotting program for plotting lines of position on standard charts

A set of programs designed to be run on the IBM System/370 computer is described. These programs are used to plot Loran-C lines of position (LOP) on any common map or standard aviation sectional chart. The Loran-C plotting program JRPLOT FORTRAN uses a standard Calcomp-compatible plotting subroutine package for the Hewlett-Packard 7203A graphic plotter. A general description of the features of the Loran-C plotting program. This program involves a simple add/substrate method to calculate the LOP. A description on how to use the program and some methods of operation are included.

Roman, J. P.↗

NASA NTRS2015

Empirical InfraRed Line Lists for Five SO2 Isotopologues: 32/33/34/36S16O2 and 32S18O2

Using the latest published, empirically refined potential energy surface (PES) Ames-1 and purely ab initio CCSD(T)/aug-cc-pVQZ dipole moment surface (DMS), we have computed Infrared line lists for five symmetric isotopologues of sulfur dioxide: 32S16O2 (626), 33S16O2 (636), 34S16O2 (646), 36S16O2 (666), and 32S18O2 (828). The line lists are based on J=0-80 rovibrational variational calculations with E’ ≤ 8000 cm-1. The 34S16O2 and 33S16O2 line lists are compared to the experiment-based models in the HIgh-resolution TRANsmission molecular absorption database (HITRAN2012, http://www.cfa.harvard.edu/hitran/) and the Cologne Database for Molecular Spectroscopy, CDMS (http://www.astro.uni-koeln.de/cdms/). The accuracy for computed 646 band origins is similar to what has been reported for the main isotopologue, i.e. 0.01 – 0.03 cm-1 for bands up to 5500 cm-1. For rovibrational transitions, the 646 line position and intensity deviation patterns are much simpler and more self-consistent than those of the main isotopologue 626. The discrepancies are mainly found for higher Ka/J transitions. 626 and 646 exhibit comparable line position and intensity agreement for lower Ka/J transitions. The line position deviations for the 636 purely rotational band are parallel to those of 626 and 646, while its line intensity deviations do not show branching patterns as we found in the 626 and 646 cases. Predictions for the other minor isotopologues are expected to exhibit similar accuracy. These line lists are accurate enough to provide alternatives for missing bands of 626 and the minor isotopologues. It may significantly facilitate the laboratory spectroscopic measurement and analysis, as well as to identify these isotopologues in various astrophysical environments.

Sulfur Dioxide↗

NASA NTRS1998

Line Assignments and Position Measurements in Several Weak CO2 Bands between 4590 /cm and 7930/ cm

Giver, L. P.↗

NASA NTRS2023

AI-3000K Infrared Line List for Hot CO 2

AI-3000K is a semi-empirical IR line list constructed for hot CO 2 spectra analysis and simulation up to 3000 – 4000 K. Compared to previously published Ames-1000K and UCL-4000, it represents a major upgrade, utilizing a new algorithm for optimization and including the latest improvements in potential energy surface (PES), dipole moment surface (DMS), and room temperature IR line list (Ames-2021 296K). To maximize the success of introducing experimental based accurate line positions, a new PES (X01d) was refined with respect to >800 selected CDSD2019 [Tashkun et al. JQSRT (2019) 228, 124] energy levels in the range of 0 – 24,000 cm -1 , with σ rms = 0.5 – 0.7 cm -1 . Most differences between the X01d PES based levels and CDSD2019 energies are within ± 2 cm -1 . A new DMS is fitted from extrapolated CCSD(T)/aug-cc-pV(T,Q,5)Z dipole calculations, with σ rms = 5.1 × 10 -6 au for 11,155 geometries up to 40,000 cm -1 , denoted Ames-2021–40K. Compared to the best available Ames-2021 DMS and room temperature IR line list [Huang et al J. Phys. Chem. A (2022) 126, 5940], the relative intensity differences are expected to be ∼ 1 ‰. The line position accuracy of ''X01d + Ames-2021–40K'' IR line list is significantly improved by adopting CDSD2019 energy levels up to 24,000 cm -1 (J ≤ 150). The Einstein A21 coefficients for E' < 15,000 cm -1 transitions are replaced by more accurate values from the Ames-2021 296K IR line list. In short, the AI-3000K is the X01d PES and Ames-2021–40K DMS based line list enhanced with the A 21 of Ames-2021 296K line list and CDSD energy levels. It provides continuous coverage from 0 to 20,000 cm -1 for the four most abundant isotopologues: 12 C 16 O 2 (626), 13 C 16 O 2 (636), 16 O 12 C 18 O (628), and 16 O 12 C 17 O (627). The impacts of isotopologue and E'/E'' cutoffs have been examined. Intensity convergence (not accuracy) of AI-3000K line list is quantitatively estimated in 1 cm -1 bins. It is better than 99% in the whole range of 0 – 20,000 (or 10,000) cm -1 at 1000 K (or 2000 K), or better than 90% in the whole range of 0 – 15,000 (or 9000) cm -1 at 2000 K (or 3000 K), respectively. Convergence beyond 3000 K will require a new PES and DMS for E' > 40,000 cm -1 . The AI-3000K and HITEMP based IR simulations are compared to high resolution shock tube experiments for CO 2 -Ar mixture up to 2000 K. With line position accuracy comparable to that of HITEMP, AI-3000K IR line list yields better agreements at more frequencies. Potential sources of discrepancies with experiment are discussed.

AI-3000K↗

NASA NTRS2001

TP53-dependent chromosome instability is associated with transient reductions in telomere length in immortal telomerase-positive cell lines

Telomere shortening in telomerase-negative somatic cells leads to the activation of the TP53 protein and the elimination of potentially unstable cells. We examined the effect of TP53 gene expression on both telomere metabolism and chromosome stability in immortal, telomerase-positive cell lines. Telomere length, telomerase activity, and chromosome instability were measured in multiple clones isolated from three related human B-lymphoblast cell lines that vary in TP53 expression; TK6 cells express wild-type TP53, WTK1 cells overexpress a mutant form of TP53, and NH32 cells express no TP53 protein. Clonal variations in both telomere length and chromosome stability were observed, and shorter telomeres were associated with higher levels of chromosome instability. The shortest telomeres were found in WTK1- and NH32-derived cells, and these cells had 5- to 10-fold higher levels of chromosome instability. The primary marker of instability was the presence of dicentric chromosomes. Aneuploidy and other stable chromosome alterations were also found in clones showing high levels of dicentrics. Polyploidy was found only in WTK1-derived cells. Both telomere length and chromosome instability fluctuated in the different cell populations with time in culture, presumably as unstable cells and cells with short telomeres were eliminated from the growing population. Our results suggest that transient reductions in telomere lengths may be common in immortal cell lines and that these alterations in telomere metabolism can have a profound effect on chromosome stability. Copyright 2000 Wiley-Liss, Inc.

Non-NASA Center↗

NASA NTRS1983

The ground state far infrared spectrum of NH3

The NH3 far infrared spectrum is particularly useful for the study of planetary composition and atmospheric dynamics. Studies of this spectrum were conducted by Dowling (1969), Helminger et al. (1971), and Urban et al. (1981). Sattler et al. (1981) have reported measurements of a few nu2 lines with tunable diode lasers. By using simple sum rules, these lines and accurate ground state inversion lines considered by Poynter and Kakar (1975) have been employed in the present investigation to deduce a few of the far infrared ground state transitions. An extensive set of high signal/noise, high resolution (0.0048 per cm) scans of the nu2 bands of NH3 from about 600 per cm through about 1300 per cm ait a series of low pressures have been made in order to accurately determine both the line positions and strengths. The obtained data provide line positions with an absolute accuracy of about 0.0001 per cm in the more favorable cases.

Poynter, R. L.↗