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At least 163 records · Page 9

Study of Excited Cascade Baryons and Preliminary Cross-Sections for Ξ(1530) Using Data from the GlueX Experiment

The spectra of predicted particles from elementary quark models (CQMs) are expansive, accurate for the low-lying spectra, but incomplete. The GlueX experiment at Jefferson Lab is a vehicle to study medium energy photoproduction of hadronic states. The primary goal of the GlueX collaboration is to study Quantum Chromodynamics (QCD, also known as the strong nuclear force) and the nature of quark confinement. The GlueX collaboration uses a polarized photon beam incident on a liquid hydrogen target (LH 2 ) to investigate the aftermath of photon-proton interactions. The cascade baryons, denoted by Ξ, are defined by having two, second-generation, strange quarks with an additional first-generation light quark (u or d). Experimentally, few cascades have been discovered, which is the antithesis of what most models expect. The cascades have some favorable attributes but are difficult to detect because the production cross sections are small and direct production is unlikely. Fortunately, in the 12 GeV era of the GlueX experiment, there is sufficient energy, beam time and data analysis tools for the detection of excited cascade states and their properties. From the reaction γ p →Κ + Κ + Ξ - π 0 , the invariant mass spectra of Ξ - π 0 system was surveyed for new possible resonances. The invariant mass spectrum has a strong Ξ(1530) signal with other smaller resonances throughout the spectrum. Preliminary cross sections for the Ξ(1530) that was photoproduced from the proton are presented at energies never before explored. While the Ξ(1530) couples almost exclusively to the Ξπ channel, there is an easily identifiable Ξ(1690) signal decaying Ξπ. Through the use of a simultaneous fitting routing of the Ξ*- mass spectra, I was able to observe the Ξ(1690) decaying to the KΛ, as well as to the Ξ - π 0 branch. With additional statistics, a measurement of the branching ratio should be possible. Lastly, a partial wave analysis (PWA) was completed to verify that the total angular momentum of Ξ(1530) is J = 3/2 and consistent with having positive parity. Additionally, there is evidence of a potentially interesting feature slightly above the mass of the Ξ(1530) that should be more fully explored as new GlueX data becomes available.

Sumner, Brandon↗

Composition of comet Halley dust particles from Giotto observations

Mass spectra of cometary dust particles measured by the PIA dust particle analyzer aboard the Giotto spacecraft show some unexpected and striking features. First, small particles below 10 to the -14th g are much more abundant than anticipated by models. Second, most of the particles are rich in light elements such as H, C, N, and O, suggesting the validity of models that describe the cometary dust as including organic material. Third, the light elements specifically seem to have a low ratio of mass to volume. Three examples of original mass spectra showing typical compositions are given; these have been measured, and are compared with a computer-simulated mass spectrum.

Kissel, J.↗

Influence of Ionization Source Conditions on the Gas-Phase Protomer Distribution of Anilinium and Related Cations

The gas-phase-ion generation technique and specific ion-source settings of a mass spectrometer influence heavily the protonation processes of molecules and the abundance ratio of the generated protomers. Hitherto that has been attributed primarily to the nature of the solvent and the pH. By utilizing electrospray ionization and ion-mobility mass spectrometry (IM-MS), we demonstrate, even in the seemingly trivial case of protonated aniline, that the protomer ratio strongly depends on the source conditions. Under low in-source ion activation, nearly 100% of the N-protomer of aniline is produced, and it can be subsequently converted to the C-protomer by collisional activation effected by increasing the electrical potential difference between the entrance and exit orifices of the first vacuum region. This activation and transformation process takes place even before the ion is mass-selected and subjected to IM separation. Despite the apparent simplicity of the problem, the preferred protonation site of aniline in the gas phase—the amino group or the aromatic ring—has been a topic of controversy. Our results not only provide unambiguous evidence that ring- and nitrogen-protonated aniline can coexist and be interconverted in the gas phase, but also that the ratio of the protomers depends on the internal energy of the original ion. There are many dynamic ion-transformation and fragmentation processes that take place in the different physical compartments of a Synapt G2 HDMS instrument. Such processes can dramatically change the very identity even of small ions, and therefore should be taken into account when interpreting product-ion mass spectra. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

TBS FROST Data from 2023 at SGP C1

The FROST provides chemical analysis of four time-resolved sorbent samples on a LECO GCxGC Bench Time of Flight Mass Spectrometer, using a Gerstel MPS Thermal Desorption System. Samples collected via FROST can be analyzed on one of two Sandia National Laboratories' instruments. One instrument will provide ultra-high mass spectrometer resolution (up to four decimal points or m/z data) and can be used for identification of true unknowns. Data can include suspected formulas of species not included in any current mass spectra database. This instrument also has a low limit of detection of known species (tens of femtogram range). The second instrument can provide an order of magnitude lower limits of detection (into the single-digit femtogram range) for known species currently in mass spectra databases. This system is also more resilient to environmental samples that contain higher levels of moisture.

54 ENVIRONMENTAL SCIENCES↗

DEIMoS: An Open-Source Tool for Processing High-Dimensional Mass Spectrometry Data

We present DEIMoS: Data Extraction for Integrated Multidimensional Spectrometry, a Python application programming interface and command-line tool for high-dimensional mass spectrometry data analysis workflows, offering ease of development and access to efficient algorithmic implementations. Functionality includes feature detection, feature alignment, collision cross section calibration, isotope detection, and MS/MS spectral deconvolution, with the output comprising detected features aligned across study samples and characterized by mass, CCS, tandem mass spectra, and isotopic signature. Notably, DEIMoS operates on N-dimensional data, largely agnostic to acquisition instrumentation: algorithm implementations utilize all dimensions simultaneously to (i) offer greater separation between features, improving detection sensitivity, (ii) increase alignment/feature matching confidence among datasets, and (iii) mitigate convolution artifacts in tandem mass spectra. We demonstrate DEIMoS with LC-IMS-MS/MS data, demonstrating the advantages of a multidimensional approach in each data processing step.

Colby, Sean M↗

Chemical properties and single-particle mixing state of soot aerosol in Houston during the TRACER campaign

Abstract. A high-resolution soot particle aerosol mass spectrometer (SP-AMS) was used to selectively measure refractory black carbon (rBC) and its associated coating material using both the ensemble size-resolved mass spectral mode and the event trigger single particle (ETSP) mode in Houston, Texas, in summer 2022. This study was conducted as part of the Department of Energy Atmospheric Radiation Measurement (ARM) program's TRacking Aerosol Convection interactions ExpeRiment (TRACER) field campaign. The study revealed an average (±1σ) rBC concentration of 103 ± 176 ng m−3. Additionally, the coatings on the BC particles were primarily composed of organics (59 %; 219 ± 260 ng m−3) and sulfate (26 %; 94 ± 55 ng m−3). Positive matrix factorization (PMF) analysis of the ensemble mass spectra of BC-containing particles resolved four distinct types of soot aerosol, including an oxidized organic aerosol (OOABC,PMF) factor associated with processed primary organic aerosol, an inorganic sulfate factor (SO4,BC,PMF), an oxidized rBC factor (O-BCPMF), and a mixed mineral dust–biomass burning aerosol factor with significant contribution from potassium (K-BBBC,PMF). Additionally, K-means clustering analysis of the single-particle mass spectra identified eight different clusters, including soot particles enriched in hydrocarbon-like organic aerosol (HOABC,ETSP), sulfate (SO4,BC,ETSP), two types of rBC, OOA (OOABC,ETSP), chloride (ClBC,ETSP), and nitrate (NO3,BC,ETSP). The single-particle measurements demonstrate substantial variation in BC coating thickness with coating-to-rBC mass ratios ranging from 0.1 to 100. The mixing state index (χ), which denotes the degree of homogeneity of the soot aerosol, varied from 4 % to 94 % with a median of 40 %, indicating that the aerosol population lies in between internal and external mixing but has large temporal and source type variability. In addition, a significant fraction of BC-containing particles, a majority enriched with oxidized organics and sulfate, exhibit sufficiently high κ values and diameters conducive to activation as cloud nuclei under atmospherically relevant supersaturation conditions. This finding bears significance in comprehending the aging processes of rBC-containing particles and their activation into cloud droplets. Our analysis highlights the complex nature of soot aerosol and underscores the need to comprehend its variability across different environments for accurate assessment of climate change.

54 ENVIRONMENTAL SCIENCES↗

Best practices and benchmarks for intact protein analysis for top-down mass spectrometry

One gene can give rise to many functionally distinct proteoforms, each of which has a characteristic molecular mass. Many laboratories, however, forgo the challenging mass analysis of intact proteins. Instead, these researchers resort to well-established methods for proteolytic digests. In this work, the Consortium for Top-Down Proteomics (CTDP) addresses the unmet need for robust protocols for obtaining intact protein mass spectra. We quantify and rationalize the signal suppression associated with common interfering substances. A decision tree, based upon sample composition and experimental goals, guides researchers to a given protocol. Cross-platform analytical benchmarks are provided to allow users to gauge their proficiency and to promote method standardization. This work should permit users at any experience level to obtain high-quality intact mass spectra of native and denatured proteins from mixtures of varying complexity, including intact antibodies and membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗

Experimental studies of high-temperature thermal dissociation of iso-propanol

iso-Propanol is an important biofuel for transportation and industrial applications, as well as a canonical compound for understanding alcohol reaction chemistry. There are few studies of the thermal decomposition of iso-propanol, hence the objective of this work was to investigate the mechanism of iso-propanol pyrolysis at high-temperature conditions. Shock tube studies were used to investigate the thermal decomposition of iso-propanol and identify the dominant reaction pathways and the intermediate species present in the temperature range of 1395–2053 K and at pressures of 0.3–4 bar. Time-resolved mass spectra were obtained from pyrolysis experiments in shock tube/mass spectrometer apparatuses using electron impact ionization or synchrotron vacuum ultraviolet photoionization. The relative concentrations of the intermediate species were used to identify the dominant reaction channels. iso-Propanol dissociated by water loss to propene and by elimination of a methyl radical yielding a 1-hydroxyethyl radical at the conditions studied. The time-dependent mass spectra allowed secondary products to be identified along with the orders of appearance. Notably, peaks at m/z = 50 and 52 were observed providing insight into secondary reactions. These features have not been previously reported in propanol-pyrolysis literature.

Kim, John H. [Univ. of Michigan, Ann Arbor, MI (Un↗

Derivatization of Dextran for Multiply Charged Ion Formation and Electrospray Ionization Time-of-Flight Mass Spectrometric Analysis

We present the use of a simple, one-pot derivatization to allow the polysaccharide dextran to carry multiple positive charges, shifting its molecular weight distribution to a lower m/z range. We performed this derivatization because molecular weight measurements of polysaccharides by mass spectrometry are challenging because of their lack of readily ionizable groups. The absence of ionizable groups limits proton abstraction and suppresses proton adduction during the ionization process, producing mass spectra with predominantly singly charged metal adduct ions, thereby limiting the detection of large polysaccharides. To address this challenge, we derivatized dextran T1 (approximately 1 kDa) by attaching ethylenediamine, giving dextran readily ionizable, terminal amine functional groups. The attached ethylenediamine groups facilitated proton adduction during the ionization process in positive ion mode. Using the low molecular weight dextran T1, we tracked the number of ethylenediamine attachments by measuring the mass shift from underivatized to derivatized dextran T1. Using electrospray ionization time-of-flight mass spectrometry, we observed derivatized dextran chains ranging from two to nine glucose residues with between one and four attachments/charges. Our success in shifting derivatized dextran T1 toward the low m/z range suggests potential for this derivatization as a viable route for analysis of high molecular weight polysaccharides using electrospray ionization time-of-flight mass spectrometry. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Molecular beam scattering from C-13 enriched Kapton and correlation with the EOIM-3 carousel experiment

Mass spectra of products emerging from identical samples of a C-13-enriched polyimide polymer (chemically equivalent to Kapton) under atomic oxygen bombardment in space and in the laboratory were collected. Reaction products unambiguously detected in space were CO-13, NO, (12)CO2, and (13)CO2. These reaction products and two others, H2O and CO-12, were detected in the laboratory, along with inelastically scattered atomic and molecular oxygen. Qualitative agreement was seen in the mass spectra taken in space and in the laboratory; the agreement may be improved by reducing the fraction of O2 in the laboratory molecular beam. Both laboratory and space data indicated that CO and CO2 products come preferentially from reaction with the imide component of the polymer chain, raising the possibility that the either component may degrade in part by the 'evaporation' of higher molecular weight fragments. Laboratory time-of-flight distributions showed: (1) incomplete energy accommodation of impinging O and O2 species that do not react with the surface; and (2) both hyperthermal and thermal CO and CO2 products, suggesting two distinct reaction mechanisms with the surface.

Minton, Timothy K.↗

Low-Temperature Formation of Carbonaceous Grains from PAHs

Astronomical observations have detected interstellar carbon in the form of polycyclic aromatic hydrocarbons(PAHs) as well as carbonaceous dust, confirming its presence in both gaseous and solid phases. The goal of this study is to experimentally investigate low-temperature chemical pathways between these two phases in order to better understand the evolution of cosmic carbon. Cosmic dust analogs are produced in the supersonic expansion of an argon jet seeded with aromatic molecules: benzene, naphthalene, anthracene, phenanthrene, and pyrene. These are prototype aromatic molecules of compact and non compact structure, and are used to evaluate the effect of precursor structure on the molecular complexity of the resulting grains. The seeded jet is exposed to an electrical discharge and the carbonaceous grains are collected and probed ex situ via laser desorption mass spectrometry. Mass spectra reveal a rich molecular diversity within the grains, including fragments of the parent molecule but also growth into larger complex organic molecules (COMs). In all experiments, the largest number of products is found in the m/z range 200-250, and C16H10 (attributed to pyrene and/or its isomers) is found to be a dominant product, pointing at the formation of this stable PAH as a preferential route in the growth to larger PAHs. Comparison to mass spectra from the Murchison meteorite reveals a similar dominance of compounds related toC16H10 at m/z = 202. Evidence of the methyl addition-cyclization mechanism in the anthracene experiment is reported. PAH structure is found to impact the dust production yield, as seen by the greater yield for the anthracene compared to the phenanthrene experiment. PAH growth at low temperatures via barrierless routes involving the addition of alkyl- and phenyl-type radicals is suggested as a viable pathway to COMs. These results suggest that PAH growth and dust formation from PAHs are feasible at low temperatures in photon-dominated regions and circumstellar envelopes.

L Gavilan↗

Fourier Transform Ion Cyclotron Resonance Mass Spectrometry at the Cyclotron Frequency

The phenomenon of ion cyclotron resonance allows for determining mass-to-charge ratio, m/z, of an ensemble of ions by means of measurements of their cyclotron frequency, ω{sub c}. In Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), the ω{sub c} quantity is usually unavailable for direct measurements: the resonant state is located close to the reduced cyclotron frequency (ω{sub +}), whereas the ω{sub c} and the corresponding m/z values may be calculated via theoretical derivation from an experimental estimate of the ω{sub +} quantity. Here, we describe an experimental observation of a new resonant state, which is located close to the ω{sub c} frequency and is established because of azimuthally-dependent trapping electric fields of the recently developed ICR cells with narrow aperture detection electrodes. We show that in mass spectra, peaks close to ω{sub +} frequencies can be reduced to negligible levels relative to peaks close to ω{sub c} frequencies. Due to reduced errors with which the ω{sub c} quantity is obtained, the new resonance provides a means of cyclotron frequency measurements with precision greater than that achieved when ω{sub +} frequency peaks are employed. The described phenomenon may be considered for a development into an FT-ICR MS technology with increased mass accuracy for applications in basic research, life, and environmental sciences. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast Eruption Desorption Ionization for Mass Spectrometric Analysis

Fast eruption desorption ionization (FEDI) technique was developed for simple, rapid, and sensitive analysis of various compounds. The FEDI allows three analytical modes each with the unique characteristic. The results demonstrated that non-assisted eruption was suitable for stable and volatile compounds, energetic material (EM)-assisted for nonvolatile molecules especially metal compounds, and solvent-assisted eruption for fragile molecules. High-quality mass spectra with intact ions of analytes were obtained in positive and negative ion modes. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The NASA/JPL Evaluation of Oxygen Interactions with Materials-3 (EOIM-3)

The deleterious effects of hyperthermal atomic oxygen (AO) found in low-earth-orbit (LEO) environments on critical flight materials has been known since early shuttle flights. This corrosive effect is of considerable concern because it compromises the performance and longevity of spacecraft/satellite materials deployed for extended periods in LEO. The NASA Evaluation of Oxygen Interactions with Materials-3 (EOIM-3) experiment served as a testbed for a variety of candidate flight materials for space assets. A total of 57 JPL test specimens were present in six subexperiments aboard EOIM-3. In addition to a number of passive exposure materials for flight and advanced technology programs, several subexperiments were included to provide data for understanding the details of atomic oxygen interactions with materials. Data and interpretations are presented for the heated tray, heated strips, solar ultraviolet exposure, and scatterometer subexperiments, along with a detailed description of the exposure conditions experienced by materials in the various experiments. Mass spectra of products emerging from identical samples of a (sup 13)C-enriched polyimide polymer (chemically equivalent to Kapton) under atomic oxygen bombardment in space and in the laboratory were collected. Reaction products unambiguously detected in space were (sup 13)CO, NO, (sup 12)CO2, and (sup 13)CO2. These reaction products and two others, H2O and (sup 12)CO, were detected in the laboratory, along with inelastically scattered atomic and molecular oxygen. Qualitative agreement was seen in the mass spectra taken in space and in the laboratory; the agreement may be improved by reducing the fraction of O2 in the laboratory molecular beam.

Brinza, David E.↗

Decomposition of cyclohexane ion induced by intense femtosecond laser fields by ion-trap time-of-flight mass spectrometry

Decomposition of cyclohexane cations induced by intense femtosecond laser fields at the wavelength of 800 nm is investigated by ion-trap time-of-flight mass spectrometry in which cyclohexane cations C{sub 6}H{sub 12}{sup +} stored in an ion trap are irradiated with intense femtosecond laser pulses and the generated fragment ions are recorded by time-of-flight mass spectrometry. The various fragment ion species, C{sub 5}H{sub n}{sup +} (n = 7, 9), C{sub 4}H{sub n}{sup +} (n = 5–8), C{sub 3}H{sub n}{sup +} (n = 3–7), C{sub 2}H{sub n}{sup +} (n = 2–6), and CH{sub 3}{sup +}, identified in the mass spectra show that decomposition of C{sub 6}H{sub 12}{sup +} proceeds efficiently by the photo-irradiation. From the laser intensity dependences of the yields of the fragment ion species, the numbers of photons required for producing the respective fragment ions are estimated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Congruence of Clusters Defined By Whole Genome Sequencing and MALDI-TOF for Bacteria Isolated From Cleanrooms

Introduction: Oligotrophic conditions can render cleanrooms inhospitable to microbes. Despite these constraints, fungi and bacteria are frequently isolated from surfaces in astromaterials cleanrooms at the Johnson Space Center. Bacillus species are of particular concern because endospores belonging to this genus are resilient and can affect astromaterials. Current monitoring programs rely on 16S rRNA sequencing and the VITEK2 Compact system. These methods have limited power to resolve Bacillus species. Matrix-assisted laser desorption - time of flight mass spectrometry (MALDI-TOF MS), provides a rapid, low cost, method of identifying bacterial isolates and has a higher resolution than 16S rRNA sequencing, particularly for Bacillus species; however, few studies have compared this method to the industry gold standard, whole genome sequencing (WGS). Methods: Based on 16S rRNA classification, we selected 14 isolates for analysis with MALDI-TOF and WGS. Mass spectra were generated with MALDI-TOF MS and processed with custom scripts to identify clusters of closely related isolates and calculate a matrix of pairwise cosine similarity scores. Hybrid Illumina and Nanopore sequencing were used to generate draft genomes. Pairwise similarity scores were calculated from these genomes based on the average amino acid identity (AAI) predicted from single copy core genes. Congruence of clustering between these methods, was assessed by calculating adjusted Rand and Wallace coefficients. Results: Clusters of species generated from MALDI-TOF MS showed good agreement of phylotypes generated with WGS. Pairs of strains that were > 94% similar to each other in terms of predicted amino acid sequences consistently showed cosine similarities of mass spectra > 0.65 and, of the 9 clusters identified with WGS, 8 were identical with MALDI-TOF. This corresponds to an adjusted Rand index of 0.95 and a 95% confidence interval of 0.80 – 1.00 for adjusted Wallace coefficients. The only discordance was for a pair of isolates that were classified as Paenibacillus species. This pair showed relatively high similarity (0.84) in terms of MALDI-TOF MS but only 85% similarity in terms of AAI. Conclusion: This study shows that MALDI-TOF and WGS exhibit a similar ability to delineate Bacillus species isolated from cleanrooms and taxonomic units described by these two methods are consistent with one another. Since MALDI-TOF MS is low in cost and high in throughput, this approach appears to be an ideal option for routine microbial monitoring and identifying Bacillus species.

Farnaz Mazhari↗

GC/MS Method Development for Separating Lunar Volatile Ice Simulant Headspace Gases

Various investigators propose the lunar surface contains widely distributed volatiles, especially water- like species, i.e. OH and H2O. Surface volatiles are theorized to exist as a hydrated regolith layer, concentrated in extremely cold polar permanently shadowed regions (PSR), and/or solar wind implantation reservoirs in lunar glasses. The proposed sources of lunar surface volatiles range from cometary impacts, solar wind, or a supply present during moon formation. Future Artemis missions aim to collect and return the samples containing volatiles collected near lunar polar craters or PSRs. We, as advanced curation scientists, are responsible for developing techniques and methodologies for preserving returned sample integrity as much as possible. Pristine volatile-bearing samples are invaluable to the scientific community seeking to unravel the history of the solar system. Realistically, a sample will experience alteration during collection, transportation back to earth, and storage. The Planetary Exploration and Astromaterials Research Lab (PEARL) seeks to understand temperature and pressure effects on high-fidelity volatile-containing regolith simulants, the foundation for the future of cold curation. This abstract outlines the separation, identification, and quantification of headspace gases over volatile ice feed stock material using gas chromatography/mass spectrometry (GC/MS). Preliminary objectives concentrated on sample handling, reproducibility, and understanding the elution characteristics for each analyte. Initial GC/MS method development experiments utilized diluted static headspace sample preparation. Diluted samples were used because sampling headspace gases directly from a vial containing liquid analyte resulted in overloading of the column and detector. Overloading is evident based on chromatogram peak shapes and instrument contamination, or carry over, between experiments. A mixture of three alcohols were used for a majority of the sample handling and reproducibility studies. Reproducibility was tested via multiple users, calibration curves, and check standards. Stock solutions of condensed lunar volatile analytes included methanol, ammonia in methanol, hydrogen sulfide in water, and an equal volume mixture of methanol, ethanol, and isopropanol. Current samples use room air as the headspace sample matrix, however future experiments will incorporate an inert purge gas, such as argon or nitrogen. Three mL of each analyte solution were capped in separate 20 mL crimp top GC vials. Dilutions were carried out by removing an aliquot of headspace gases with a calibrated 1 mL gastight syringe and immediately transferring to a 20 mL capped crimp top vial. The GC/MS is a Thermo Fisher Trace 1310/ISQ 7000 with a TriPlus RSH autosampler and split/splitless injector module. The experiments outlined in this abstract use the following hardware: a 2.5 mL gastight headspace syringe tool, 1 mm ID x 78.5 mm length ultra-inert straight injection liner, and a TG-BondQ 30 m × 0.32 mm × 10 μm column. Various parameters, such as hardware selection and the temperature, pressure, and split ratio set points, continue to evolve as the overall experiment is refined. Diluted headspace chromatograms were collected for the individual stock solutions. Retention times, peak shapes, and mass spectra were evaluated and added to the data processing method for each molecule of interest. Figure 1 shows the total ion chromatograms for the three major lunar volatile simulant stock solutions: methanol, 7 N ammonia in methanol, and 0.4% hydrogen sulfide in water. Tailing peak shapes for ammonia (2.98 min rt) and water (4.06 min rt) indicate the molecules are not properly eluting from the selected column with the current separation method. Additionally, hydrogen sulfide and ammonia have overlapping peak windows, which could impact quantification. Ongoing experiments aim to address the peak shape and overlapping via the separation method and hardware selection. Sample preparation reproducibility experiments used stock solution containing equal volumes of a non- interactive mixture of methanol, ethanol, and isopropanol. Mass spectrum ion traces were used to identify and quantify all three alcohols. Peaks were automatically detected, identified, and integrated through the mass spectra detection and processing parameters. Calibration response curves and check standards were used to evaluate the validity of the sample preparation procedure. Figure 2 shows the methanol chromatogram peak area versus total headspace dilution volume transferred from the alcohol mixture vial. The calibration response curves and check standards validate sample preparation procedure. Continuing data analysis efforts are working towards correlating the peak area and instrument response factor to the headspace analyte concentration and condensed phase composition. Static headspace gas chromatography theory relies on Dalton’s law, Raoult’s law, Henry’s Law, and the Kolb and Ettre equation to associate peak area to the analyte composition in a non-ideal solution. Equation 1 is a simplified expression derived from the aforementioned theories. Future experiments involve liquid injections of the individual stock solutions, liquid and headspace analysis of various stock solution combinations, and the addition of regolith simulants to the mixtures. Temperature is another variable expected to affect reaction rates and will be explored.

Cecilia L. Amick↗

Photo-stability of super-hydrogenated PAHs determined by action spectroscopy experiments

We have investigated the photo-stability of pristine and super-hydrogenated pyrene cations (C{sub 16}H{sub 10+m}{sup +},m=0,6, or 16) by means of gas-phase action spectroscopy. Optical absorption spectra and photo-induced dissociation mass spectra are presented. By measuring the yield of mass-selected photo-fragment ions as a function of laser pulse intensity, the number of photons (and hence the energy) needed for fragmentation of the carbon backbone was determined. Backbone fragmentation of pristine pyrene ions (C{sub 16}H{sub 10}{sup +}) requires absorption of three photons of energy just below 3 eV, whereas super-hydrogenated hexahydropyrene (C{sub 16}H{sub 16}{sup +}) must absorb two such photons and fully hydrogenated hexadecahydropyrene (C{sub 16}H{sub 26}{sup +}) only a single photon. These results are consistent with previously reported dissociation energies for these ions. Our experiments clearly demonstrate that the increased heat capacity from the additional hydrogen atoms does not compensate for the weakening of the carbon backbone when pyrene is hydrogenated. In photodissociation regions, super-hydrogenated Polycyclic Aromatic Hydrocarbons (PAHs) have been proposed to serve as catalysts for H{sub 2} formation. Our results indicate that carbon backbone fragmentation may be a serious competitor to H{sub 2} formation at least for small hydrogenated PAHs like pyrene.

79 ASTRONOMY AND ASTROPHYSICS↗