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Spitzer 'hidden' observations of the background are used to construct a catalog of 4,090 spectra and examine the signature of polycyclic aromatic hydrocarbon (PAH) molecules and their connection to extinction by dust. A strong positive correlation is recovered between WISE12, E(B-V), and the 11.2 $\mu$m PAH band. For 0.06 $\leq$ E(B-V) $\leq$ 5.0, correlations of the 6.2, 11.2, and 12.7 $\mu$m PAH band are positive with E(B-V). Three dust temperature regimes are revealed. Correlations with WISE12 are well-constrained and that with 12.7/11.2 is flat. Decomposition with the NASA Ames PAH IR Spectroscopic Database reveals a tentative positive correlation between the 6.2/11.2 and the PAH ionization fraction, while that with 12.7/11.2 is slightly negative, suggesting PAH structural changes. The relation with PAH size and 6.2/11.2 is negative, while that with 12.7/11.2 is positive. Averaging spectra into five E(B-V) and three T$_{\rm dust}$ bins shows an evolution in PAH emission and variations in 12.7/11.2. Database-fits show an increase in $f_{\rm i}$ and the PAH ionization parameter $\gamma$, but a more stable large PAH fraction. While the largest $\gamma$s are associated with the highest T$_{\rm dust}$, there is no one-to-one correlation. The analysis is hampered by low-quality data at short wavelengths. There are indications that PAHs in the more-diffuse backgrounds behave differently from those in the general interstellar medium. However, they are often still associated with larger scale filamentary cloud-like structures. The spectra and auxiliary data have been made available through the Ames Background Interstellar Medium Spectral Catalog and may guide JWST programs.

Categorization of business processes is an important part of auditing. Large amounts of transactional data in auditing can be represented as transactions between financial accounts using weighted bipartite graphs. We view such bipartite graphs as many-valued formal contexts, which we use to obtain explainable categorization of these business processes in terms of financial accounts involved in a business process by using methods in formal concept analysis. We use Dempster-Shafer mass functions to represent agendas showing different interest in different set of financial accounts. We also model some possible deliberation scenarios between agents with different interrogative agendas to reach an aggregated agenda and categorization. The framework developed in this paper provides a formal ground to obtain and study explainable categorizations from the data represented as bipartite graphs according to the agendas of different agents in an organization (e.g. an audit firm), and interaction between these through deliberation. We use this framework to describe a machine-leaning meta algorithm for outlier detection and classification which can provide local and global explanations of its result and demonstrate it through an outlier detection algorithm., Comment: arXiv admin note: substantial text overlap with arXiv:2210.17330

A proven methodology to solve multiphase flows is based on the one-fluid formulation of the governing equations, which treats the phase transition across the interface as a single fluid with varying properties and adds additional source terms to satisfy interface jump conditions, e.g., surface tension and mass transfer. Used interchangeably in the limit of non-evaporative flows, recent literature has formalized the inconsistencies that arise in the momentum balance of the non-conservative one-fluid formulation compared to its conservative counterpart when phase change is involved. This translates into an increased sensitivity of the numerical solution to the choice of formulation. Motivated by the fact that many legacy codes using the non-conservative one-fluid formulation have been extended to phase-change simulations, the inclusion of two corrective forces at the interface and a modification of the pressure-velocity solver with an additional predictor-projection step are shown to recover the exact momentum balance in the evaporative non-conservative one-fluid framework for low-viscosity incompressible flows. This has direct implications for obtaining a physically meaningful pressure field and is seen to affect the dynamics of two-phase flows. In the high-viscosity domain, the discretization of the viscous term introduces a momentum imbalance which is highly dependent on the chosen method to model the phase transition. Lastly, the need to develop sub-models for heat and mass transfer and for surface tension becomes evident since typical grid resolutions defined as ``resolved" in the literature may not be enough to capture interfacial phenomena., Comment: 40 pages, 26 figures

Greenhouse production systems play a crucial role in modern agriculture, enabling year-round cultivation of crops by providing a controlled environment. However, effectively quantifying uncertainty in modeling greenhouse systems remains a challenging task. In this paper, we apply a novel approach based on sparse Bayesian deep learning for the system identification of lettuce greenhouse models. The method leverages the power of deep neural networks while incorporating Bayesian inference to quantify the uncertainty in the weights of a Neural ODE. The simulation results show that the generated model can capture the intrinsic nonlinear behavior of the greenhouse system with probabilistic estimates of environmental variables and lettuce growth within the greenhouse., Comment: CCTA2024

Transformer models have recently become very successful in the natural language domain. Their value as sequence-to-sequence translators there, also makes them a highly interesting technique for learning relationships between astrophysical time series. Our aim is investigate how well such a transformer neural network can establish causal temporal relations between different channels of a single-source signal. We thus apply a transformer model to the two phases of Gamma-Ray Bursts (GRBs), reconstructing one phase from the other. GRBs are unique instances where a single process and event produces two distinct time variable phenomena: the prompt emission and the afterglow. We here investigate if a transformer model can predict the afterglow flux from the prompt emission. If successful, such a predictive scheme might then be distilled to the most important underlying physics drivers in the future. We combine the transformer model with a novel dense neural network setup to directly estimate the starting value of the prediction. We find that the transformer model can, in some instances, successfully predict different phases of canonical afterglows, including the plateau phase. Hence it is a useful and promising new astrophysical analysis technique. For the GRB test case, the method marginally exceeds the baseline model overall, but still achieves accurate recovery of the prompt-afterglow fluence-fluence correlation in reconstructed light curves. Despite this progress, we conclude that consistent improvement over the baseline model is not yet achieved for the GRB case. We discuss the future improvements in data and modeling that are required to identify new physical-relation parameters or new insights into the single process driving both GRB phases., Comment: 13 pages, 11 figures. Accepted for RAS Techniques & Instruments, further comments welcome

Cyano-substituted polycyclic aromatic hydrocarbons (CN-PAHs) may contribute to the emission detected in the 7 - 9 $\mu$m (1430 - 1100 cm$^{-1}$) and 11 - 15 $\mu$m (900 - 670 cm$^{-1}$) regions of astronomical IR spectra. Anharmonic quantum chemical computations of 17 CN-PAH isomers for 4 small PAHs and Benzene reveal strong, broad absorption features across the entire 300 - 6200 cm$^{-1}$ (33 - 1.6 $\mu$m) frequency range. In particular, when a FWHM of 15 cm$^{-1}$ is applied, the composite CN-PAH spectrum is almost indistinguishable from the unsubstituted-PAH spectrum. At high resolution, however, the infrared absorption spectra reveal unique, identifiable features of CN-PAHs in the 700 - 950, 1100 - 1300, 2000 - 2500, and 3400 - 3600 cm$^{-1}$ ranges. The in-plane and out-of-plane CH bending vibrational frequencies of CN-PAHs are shifted when comparing isomers and to their unsubstituted counterparts, making their differentiation in mixed laboratory experiments possible. The overall aromatic CH stretch fundamental (2950 - 3200 cm$^{-1}$) and first overtone (5950 - 6200 cm$^{-1}$) regions are relatively unaffected by the cyano-substitution, with changes only to the breadth and intensity of the bands. Detailed spectroscopic data on the normal mode components of each state reported herein provide the means to directly assign future laboratory spectra and to guide direct IR observations of astronomical regions with, e.g., JWST., Comment: Submitted to ACS Earth and Space Chemistry

Mid-infrared emission features probe the properties of ionized gas, and hot or warm molecular gas. The Orion Bar is a frequently studied photodissociation region (PDR) containing large amounts of gas under these conditions, and was observed with the MIRI IFU aboard JWST as part of the "PDRs4All" program. The resulting IR spectroscopic images of high angular resolution (0.2") reveal a rich observational inventory of mid-IR emission lines, and spatially resolve the substructure of the PDR, with a mosaic cutting perpendicularly across the ionization front and three dissociation fronts. We extracted five spectra that represent the ionized, atomic, and molecular gas layers, and measured the most prominent gas emission lines. An initial analysis summarizes the physical conditions of the gas and the potential of these data. We identified around 100 lines, report an additional 18 lines that remain unidentified, and measured the line intensities and central wavelengths. The H I recombination lines originating from the ionized gas layer bordering the PDR, have intensity ratios that are well matched by emissivity coefficients from H recombination theory, but deviate up to 10% due contamination by He I lines. We report the observed emission lines of various ionization stages of Ne, P, S, Cl, Ar, Fe, and Ni, and show how certain line ratios vary between the five regions. We observe the pure-rotational H$_2$ lines in the vibrational ground state from 0-0 S(1) to 0-0 S(8), and in the first vibrationally excited state from 1-1 S(5) to 1-1 S(9). We derive H$_2$ excitation diagrams, and approximate the excitation with one thermal (~700 K) component representative of an average gas temperature, and one non-thermal component (~2700 K) probing the effect of UV pumping. We compare these results to an existing model for the Orion Bar PDR and highlight the differences with the observations., Comment: 26 pages, 12 figures, 3 tables. Submitted to A&A, under review (1st revision)

Most low-mass stars form in stellar clusters that also contain massive stars, which are sources of far-ultraviolet (FUV) radiation. Theoretical models predict that this FUV radiation produces photo-dissociation regions (PDRs) on the surfaces of protoplanetary disks around low-mass stars, impacting planet formation within the disks. We report JWST and Atacama Large Millimetere Array observations of a FUV-irradiated protoplanetary disk in the Orion Nebula. Emission lines are detected from the PDR; modelling their kinematics and excitation allows us to constrain the physical conditions within the gas. We quantify the mass-loss rate induced by the FUV irradiation, finding it is sufficient to remove gas from the disk in less than a million years. This is rapid enough to affect giant planet formation in the disk.

The provision of robotic assistance during motor training has proven to be effective in enhancing motor learning in some healthy trainee groups as well as patients. Personalizing such robotic assistance can help further improve motor (re)learning outcomes and cater better to the trainee's needs and desires. However, the development of personalized haptic assistance is hindered by the lack of understanding of the link between the trainee's personality and the effects of haptic guidance during human-robot interaction. To address this gap, we ran an experiment with 42 healthy participants who trained with a robotic device to control a virtual pendulum to hit incoming targets either with or without haptic guidance. We found that certain personal traits affected how users adapt and interact with the guidance during training. In particular, those participants with an 'Achiever gaming style' performed better and applied lower interaction forces to the robotic device than the average participant as the training progressed. Conversely, participants with the 'Free spirit game style' increased the interaction force in the course of training. We also found an interaction between some personal characteristics and haptic guidance. Specifically, participants with a higher 'Transformation of challenge' trait exhibited poorer performance during training while receiving haptic guidance compared to an average participant receiving haptic guidance. Furthermore, individuals with an external Locus of Control tended to increase their interaction force with the device, deviating from the pattern observed in an average participant under the same guidance. These findings suggest that individual characteristics may play a crucial role in the effectiveness of haptic guidance training strategies., Comment: 6 pages, 3 figures, 1 table, this paper has been submitted to IEEE RAS EMBS 10th International Conference on Biomedical Robotics and Biomechatronics (BioRob 2024)

Anharmonicity strongly influences the absorption and emission spectra of polycyclic aromatic hydrocarbon (PAH) molecules. Here, IR-UV ion-dip spectroscopy experiments together with detailed anharmonic computations reveal the presence of fundamental, overtone, as well as 2- and 3-quanta combination band transitions in the far- and mid-infrared absorption spectrum of phenylacetylene and its singly deuterated isotopologue. Strong absorption features in the 400-900 cm$^{\rm -1}$ range originate from CH(D) in-plane and out-of-plane wags and bends, as well as bending motions including the C$\equiv$C and CH bonds of the acetylene substituent and the aromatic ring. For phenylacetylene, every absorption feature is assigned either directly or indirectly to a single or multiple vibrational mode(s). The measured spectrum is dense, broad, and structureless in many regions but well characterized by computations. Upon deuteration, large isotopic shifts are observed. At frequencies above 1500 cm$^{\rm -1}$ for d$_1$-phenylacetylene, a one-to-one match is seen when comparing computations and experiment with all features assigned to combination bands and overtones. The C$\equiv$C stretch observed in phenylacetylene is not observed in d$_1$-phenylacetylene due to a computed 40-fold drop in intensity. Overall, a careful treatment of anharmonicity that includes 2- and 3-quanta modes is found to be crucial to understand the rich details of the infrared spectrum of phenylacetylene. Based on these results, it can be expected that such an all-inclusive anharmonic treatment will also be key for unraveling the infrared spectra of PAHs in general., Comment: Accepted version in the Journal of Chemical Physics

Forty years ago it was proposed that gas phase organic chemistry in the interstellar medium was initiated by the methyl cation CH3+, but hitherto it has not been observed outside the Solar System. Alternative routes involving processes on grain surfaces have been invoked. Here we report JWST observations of CH3+ in a protoplanetary disk in the Orion star forming region. We find that gas-phase organic chemistry is activated by UV irradiation., Comment: Published in Nature

Water is a key ingredient for the emergence of life as we know it. Yet, its destruction and reformation in space remains unprobed in warm gas. Here, we detect the hydroxyl radical (OH) emission from a planet-forming disk exposed to external far-ultraviolet (FUV) radiation with the James Webb Space Telescope. The observations are confronted with the results of quantum dynamical calculations. The highly excited OH infrared rotational lines are the tell-tale signs of H2O destruction by FUV. The OH infrared ro-vibrational lines are attributed to chemical excitation via the key reaction O+H=OH+H which seeds the formation of water in the gas-phase. We infer that the equivalent of the Earth ocean's worth of water is destroyed per month and replenished. These results show that under warm and irradiated conditions water is destroyed and efficiently reformed via gas-phase reactions. This process, assisted by diffusive transport, could reduce the HDO/H2O ratio in the warm regions of planet-forming disks., Comment: Version submitted to Nature Astronomy

Categorization is one of the basic tasks in machine learning and data analysis. Building on formal concept analysis (FCA), the starting point of the present work is that different ways to categorize a given set of objects exist, which depend on the choice of the sets of features used to classify them, and different such sets of features may yield better or worse categorizations, relative to the task at hand. In their turn, the (a priori) choice of a particular set of features over another might be subjective and express a certain epistemic stance (e.g. interests, relevance, preferences) of an agent or a group of agents, namely, their interrogative agenda. In the present paper, we represent interrogative agendas as sets of features, and explore and compare different ways to categorize objects w.r.t. different sets of features (agendas). We first develop a simple unsupervised FCA-based algorithm for outlier detection which uses categorizations arising from different agendas. We then present a supervised meta-learning algorithm to learn suitable (fuzzy) agendas for categorization as sets of features with different weights or masses. We combine this meta-learning algorithm with the unsupervised outlier detection algorithm to obtain a supervised outlier detection algorithm. We show that these algorithms perform at par with commonly used algorithms for outlier detection on commonly used datasets in outlier detection. These algorithms provide both local and global explanations of their results.

[Abridged] JWST observations of the Orion Bar have shown the incredible richness of PAH bands and their variation on small scales. We aim to probe the photochemical evolution of PAHs across the key zones of the photodissociation region (PDR) that is the Orion Bar using unsupervised machine learning. We use NIRSpec and MIRI IFU data from the JWST ERS Program PDRs4All. We lever bisecting k-means clustering to generate detailed spatial maps of the spectral variability in several wavelength regions. We discuss the variations in the cluster profiles and connect them to the local physical conditions. We interpret these variations with respect to the key zones: the HII region, the atomic PDR zone, and the three dissociation fronts. The PAH emission exhibits spectral variation that depends strongly on spatial position in the PDR. We find the 8.6um band to behave differently than all other bands which vary systematically with one another. We find uniform variation in the 3.4-3.6um bands and 3.4/3.3 intensity ratio. We attribute the carrier of the 3.4-3.6um bands to a single side group attached to very similarly sized PAHs. Cluster profiles reveal a transition between characteristic profiles classes of the 11.2um feature from the atomic to the molecular PDR zone. We find the carriers of each of the profile classes to be independent, and reason the latter to be PAH clusters existing solely deep in the molecular PDR. Clustering also reveals a connection between the 11.2 and 6.2um bands; and that clusters generated from variation in the 10.9-11.63um region can be used to recover those in the 5.95-6.6um region. Clustering is a powerful tool for characterizing PAH variability on both spatial and spectral scales. For individual bands as well as global spectral behaviours, we find UV-processing to be the most important driver of the evolution of PAHs and their spectral signatures in the Orion Bar., Comment: 28 pages, 20 figures, submitted to A&A

(Abridged) We investigate the impact of radiative feedback from massive stars on their natal cloud and focus on the transition from the HII region to the atomic PDR (crossing the ionisation front (IF)), and the subsequent transition to the molecular PDR (crossing the dissociation front (DF)). We use high-resolution near-IR integral field spectroscopic data from NIRSpec on JWST to observe the Orion Bar PDR as part of the PDRs4All JWST Early Release Science Program. The NIRSpec data reveal a forest of lines including, but not limited to, HeI, HI, and CI recombination lines, ionic lines, OI and NI fluorescence lines, Aromatic Infrared Bands (AIBs including aromatic CH, aliphatic CH, and their CD counterparts), CO2 ice, pure rotational and ro-vibrational lines from H2, and ro-vibrational lines HD, CO, and CH+, most of them detected for the first time towards a PDR. Their spatial distribution resolves the H and He ionisation structure in the Huygens region, gives insight into the geometry of the Bar, and confirms the large-scale stratification of PDRs. We observe numerous smaller scale structures whose typical size decreases with distance from Ori C and IR lines from CI, if solely arising from radiative recombination and cascade, reveal very high gas temperatures consistent with the hot irradiated surface of small-scale dense clumps deep inside the PDR. The H2 lines reveal multiple, prominent filaments which exhibit different characteristics. This leaves the impression of a "terraced" transition from the predominantly atomic surface region to the CO-rich molecular zone deeper in. This study showcases the discovery space created by JWST to further our understanding of the impact radiation from young stars has on their natal molecular cloud and proto-planetary disk, which touches on star- and planet formation as well as galaxy evolution., Comment: 52 pages, 30 figures, submitted to A&A

A first look is taken at the NIRSpec 1-5 $\mu$m observations from JWST program 1591 that targets 7 objects along the low-mass stellar life cycle with PAH emission. Spectra extracted from a 1.5$^{\prime\prime}$ radius sized circular aperture are explored, showing a wealth of features, including the 3 $\mu$m PAH complex, the PAH-continuum, and atomic and molecular emission lines from HI, He, H$_{\rm 2}$, and other species. CO$_{\rm 2}$- and H$_{\rm 2}$O-ice absorption and CO emission is also seen. Focusing on the bright-PDR position in M17, the PAH CH stretch falls at 3.29 $\mu$m (FWHM=0.04 $\mu$m). Signs of its 1.68 $\mu$m overtone are confused by line emission in all targets. Multi-component decomposition reveals a possible aliphatic deuterated PAH feature centered at 4.65 $\mu$m (FWHM=0.02 $\mu$m), giving [D/H]$_{\rm alip.}$=31$\pm$12.7%. However, there is little sign of its aromatic counterpart between 4.36-4.43 $\mu$m. There is also little sign of PAH-nitrile emission between 4.34-4.39 $\mu$m. A PAH continuum rises from $\sim$1 to 3.2 $\mu$m, after which it jumps by about a factor of 2.5 at 3.6 $\mu$m, with bumps at 3.8, 4.04, and 4.34 $\mu$m adding structure. The CO$_{\rm 2}$ absorption band in M17 is matched with 10:1 H$_{\rm 2}$O:CO$_{\rm 2}$ ice at 10 K. The $v$=0 pure rotational molecular hydrogen population diagram reveals $>$2200 K UV-pumped gas. The hydrogen Pfund series runs from levels 10 to $>$30. Considering Br$\alpha$/Br$\beta$=0.381$\pm$0.01966 and Case B recombination results in A$_{\rm V}{\simeq}$8. CO emission in IRAS21282+5050 originates from 258 K gas. In-depth spectral-spatial analysis of all features and targets are planned for a series of forthcoming papers., Comment: 23 pages, 20 figures, to be published in ApJ

The JWST has captured the most detailed and sharpest infrared images ever taken of the inner region of the Orion Nebula, the nearest massive star formation region, and a prototypical highly irradiated dense photo-dissociation region (PDR). We investigate the fundamental interaction of far-ultraviolet photons with molecular clouds. The transitions across the ionization front (IF), dissociation front (DF), and the molecular cloud are studied at high-angular resolution. These transitions are relevant to understanding the effects of radiative feedback from massive stars and the dominant physical and chemical processes that lead to the IR emission that JWST will detect in many Galactic and extragalactic environments. Due to the proximity of the Orion Nebula and the unprecedented angular resolution of JWST, these data reveal that the molecular cloud borders are hyper structured at small angular scales of 0.1-1" (0.0002-0.002 pc or 40-400 au at 414 pc). A diverse set of features are observed such as ridges, waves, globules and photoevaporated protoplanetary disks. At the PDR atomic to molecular transition, several bright features are detected that are associated with the highly irradiated surroundings of the dense molecular condensations and embedded young star. Toward the Orion Bar PDR, a highly sculpted interface is detected with sharp edges and density increases near the IF and DF. This was predicted by previous modeling studies, but the fronts were unresolved in most tracers. A complex, structured, and folded DF surface was traced by the H2 lines. This dataset was used to revisit the commonly adopted 2D PDR structure of the Orion Bar. JWST provides us with a complete view of the PDR, all the way from the PDR edge to the substructured dense region, and this allowed us to determine, in detail, where the emission of the atomic and molecular lines, aromatic bands, and dust originate.

(Abridged) Mid-infrared observations of photodissociation regions (PDRs) are dominated by strong emission features called aromatic infrared bands (AIBs). The most prominent AIBs are found at 3.3, 6.2, 7.7, 8.6, and 11.2 $\mu$m. The most sensitive, highest-resolution infrared spectral imaging data ever taken of the prototypical PDR, the Orion Bar, have been captured by JWST. We provide an inventory of the AIBs found in the Orion Bar, along with mid-IR template spectra from five distinct regions in the Bar: the molecular PDR, the atomic PDR, and the HII region. We use JWST NIRSpec IFU and MIRI MRS observations of the Orion Bar from the JWST Early Release Science Program, PDRs4All (ID: 1288). We extract five template spectra to represent the morphology and environment of the Orion Bar PDR. The superb sensitivity and the spectral and spatial resolution of these JWST observations reveal many details of the AIB emission and enable an improved characterization of their detailed profile shapes and sub-components. While the spectra are dominated by the well-known AIBs at 3.3, 6.2, 7.7, 8.6, 11.2, and 12.7 $\mu$m, a wealth of weaker features and sub-components are present. We report trends in the widths and relative strengths of AIBs across the five template spectra. These trends yield valuable insight into the photochemical evolution of PAHs, such as the evolution responsible for the shift of 11.2 $\mu$m AIB emission from class B$_{11.2}$ in the molecular PDR to class A$_{11.2}$ in the PDR surface layers. This photochemical evolution is driven by the increased importance of FUV processing in the PDR surface layers, resulting in a "weeding out" of the weakest links of the PAH family in these layers. For now, these JWST observations are consistent with a model in which the underlying PAH family is composed of a few species: the so-called 'grandPAHs'., Comment: 25 pages, 10 figures, to appear in A&A

We examine the dependence of polycyclic aromatic hydrocarbon (PAH) band intensity ratios as a function of the average number of carbon atoms and assess their effectiveness as tracers for PAH size, utilising the data, models, and tools provided by the NASA Ames PAH Infrared Spectroscopic Database. To achieve this, we used spectra from mixtures of PAHs of different ionisation fractions, following a size distribution. Our work, congruent with earlier findings, shows that band ratios that include the 3.3 ${\mu}$m PAH band provide the best PAH size tracers for small-to-intermediate sized PAHs. In addition, we find that band ratios that include the sum of the 15-20 ${\mu}$m PAH features (I$_{\Sigma_{15-20}}$) and the 6.2 or 7.7 ${\mu}$m bands also serve as good tracers for PAH size in the case of small-to-intermediate sized PAHs, for objects under a similar PAH size distribution as with the presented models. For different PAH size distributions, the application of a scaling factor to the I$_{6.2}$/I$_{\Sigma_{15-20}}$ ratio can provide estimates for the size of the small-to-intermediate PAH population within sources. Employment of the I$_{6.2}$/I$_{\Sigma_{15-20}}$ and I$_{7.7}$/I$_{\Sigma_{15-20}}$ ratios can be of particular interest for JWST observations limited only to $\sim$ 5-28 ${\mu}$m MIRI(-MRS) coverage., Comment: 8 pages, 5 figures; Accepted for publication in MNRAS