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Atoms and molecules have long been thought to be versatile tracers of the cold neutral gas in the universe, from high-redshift galaxies to star forming regions and proto-planetary disks, because their internal degrees of freedom bear the signature of the physical conditions where these species reside. However, the promise that molecular emission has a strong diagnostic power of the underlying physical and chemical state is still hampered by the difficulty to combine sophisticated chemical codes with gas dynamics. It is therefore important 1) to acquire self-consistent data sets that can be used as templates for this theoretical work, and 2) to reveal the diagnostic capabilities of molecular lines accurately. The advent of sensitive wideband spectrometers in the (sub)- millimeter domain (e.g., IRAM-30m/EMIR, NOEMA, …) during the 2010s has allowed us to image a significant fraction of a Giant Molecular Cloud with enough sensitivity to detect tens of molecular lines in the 70 – 116 GHz frequency range. Machine learning techniques applied to these data start to deliver the next generation of molecular line diagnostics of mass, density, temperature, and radiation field.

The ionization fraction in neutral interstellar clouds is a key physical parameter controlling multiple physical and chemical processes, and varying by orders of magnitude from the UV irradiated surface of the cloud to its cosmic-ray dominated central regions. Traditional observational tracers of the ionization fraction, which mostly rely on deuteration ratios of molecules like HCO + , suffer from the fact that the deuterated molecules are only detected in a tiny fraction of a given Giant Molecular Cloud (GMC). In [1], we propose a machine learning -based, semi-automatic method to search in a large dataset of astrochemical model results for new tracers of the ionization fraction, and propose several new tracers relevant in different ranges of physical conditions.

Forty years ago, it was proposed that gas-phase organic chemistry in the interstellar medium can be initiated by the methyl cation CH 3 + (refs. 1 – 3 ), but so far it has not been observed outside the Solar System 4 , 5 . Alternative routes involving processes on grain surfaces have been invoked 6 , 7 . Here we report James Webb Space Telescope observations of CH 3 + in a protoplanetary disk in the Orion star-forming region. We find that gas-phase organic chemistry is activated by ultraviolet irradiation. JWST observations of CH 3 + in a protoplanetary disk in the Orion star-forming region are reported showing that gas-phase organic chemistry in the interstellar medium is activated by ultraviolet irradiation and the methyl cation.

Massive stars disrupt their natal molecular cloud material through radiative and mechanical feedback processes. These processes have profound effects on the evolution of interstellar matter in our Galaxy and throughout the universe, from the era of vigorous star formation at redshifts of 1–3 to the present day. The dominant feedback processes can be probed by observations of the Photo-Dissociation Regions (PDRs) where the far-ultraviolet photons of massive stars create warm regions of gas and dust in the neutral atomic and molecular gas. PDR emission provides a unique tool to study in detail the physical and chemical processes that are relevant for most of the mass in inter- and circumstellar media including diffuse clouds, proto-planetary disks, and molecular cloud surfaces, globules, planetary nebulae, and star-forming regions. PDR emission dominates the infrared (IR) spectra of star-forming galaxies. Most of the Galactic and extragalactic observations obtained with the James Webb Space Telescope (JWST) will therefore arise in PDR emission. In this paper we present an Early Release Science program using the MIRI, NIRSpec, and NIRCam instruments dedicated to the observations of an emblematic and nearby PDR: the Orion Bar. These early JWST observations will provide template data sets designed to identify key PDR characteristics in JWST observations. These data will serve to benchmark PDR models and extend them into the JWST era. We also present the Science-Enabling products that we will provide to the community. These template data sets and Science-Enabling products will guide the preparation of future proposals on star-forming regions in our Galaxy and beyond and will facilitate data analysis and interpretation of forthcoming JWST observations.

Water is a key ingredient for the emergence of life as we know it. Yet, its destruction and reformation in space remain unprobed in warm gas ( T  > 300 K). Here we detect with the James Webb Space Telescope the emission of the hydroxyl radical (OH) from d203-506, a planet-forming disk exposed to external far-ultraviolet (FUV) radiation. These observations were made as part of the Early Release Science programme PDRs4All, which is focused on the Orion bar. The observed OH spectrum is compared with the results of quantum dynamical calculations to reveal two essential molecular processes. The highly excited rotational lines of OH in the mid-infrared are telltale signs of H 2 O destruction by FUV radiation. The OH rovibrational lines in the near-infrared are attributed to chemical excitation by the key reaction O + H 2  → OH + H, which seeds the formation of water in the gas phase. These results show that under warm and irradiated conditions, water is destroyed and efficiently reformed through gas-phase reactions. We infer that, in this source, the equivalent of Earth oceans’ worth of water is destroyed per month and replenished. This warm-water cycle could reprocess some water inherited from cold interstellar clouds and explain the lower deuterium fraction of water in Earth’s oceans compared with that found around protostars. The hydroxyl radical OH has been detected in a planet-forming disk exposed to ultraviolet radiation and in a rovibrationally excited state. These JWST observations, when coupled with quantum calculations, reveal the ongoing photodissociation of water and its reformation in the gas phase.

Massive stars disrupt their natal molecular cloud material through radiative and mechanical feedback processes. These processes have profound effects on the evolution of interstellar matter in our Galaxy and throughout the universe, from the era of vigorous star formation at redshifts of 1–3 to the present day. The dominant feedback processes can be probed by observations of the Photo-Dissociation Regions (PDRs) where the far-ultraviolet photons of massive stars create warm regions of gas and dust in the neutral atomic and molecular gas. PDR emission provides a unique tool to study in detail the physical and chemical processes that are relevant for most of the mass in inter- and circumstellar media including diffuse clouds, proto-planetary disks, and molecular cloud surfaces, globules, planetary nebulae, and star-forming regions. PDR emission dominates the infrared (IR) spectra of star-forming galaxies. Most of the Galactic and extragalactic observations obtained with the JamesWebb Space Telescope (JWST) will therefore arise in PDR emission. In this paper we present an Early Release Science program using the MIRI, NIRSpec, and NIRCam instruments dedicated to the observations of an emblematic and nearby PDR: the Orion Bar. These early JWST observations will provide template data sets designed to identify key PDR characteristics in JWST observations. These data will serve to benchmark PDR models and extend them into the JWST era. We also present the Science-Enabling products that we will provide to the community. These template data sets and Science-Enabling products will guide the preparation of future proposals on star-forming regions in our Galaxy and beyond and will facilitate data analysis and interpretation of forthcoming JWST observations.

Atoms and molecules have long been thought to be versatile tracers of the cold neutral gas in the universe, from high-redshift galaxies to star forming regions and proto-planetary disks, because their internal degrees of freedom bear the signature of the physical conditions where these species reside. However, the promise that molecular emission has a strong diagnostic power of the underlying physical and chemical state is still hampered by the difficulty to combine sophisticated chemical codes with gas dynamics. It is therefore important 1) to acquire self-consistent data sets that can be used as templates for this theoretical work, and 2) to reveal the diagnostic capabilities of molecular lines accurately. The advent of sensitive wideband spectrometers in the (sub)- millimeter domain (e.g., IRAM-30m/EMIR, NOEMA, …) during the 2010s has allowed us to image a significant fraction of a Giant Molecular Cloud with enough sensitivity to detect tens of molecular lines in the 70 – 116 GHz frequency range. Machine learning techniques applied to these data start to deliver the next generation of molecular line diagnostics of mass, density, temperature, and radiation field.

Observations of ionic, atomic, or molecular lines are performed to improve our understanding of the interstellar medium (ISM). However, the potential of a line to constrain the physical conditions of the ISM is difficult to assess quantitatively, because of the complexity of the ISM physics. The situation is even more complex when trying to assess which combinations of lines are the most useful. Therefore, observation campaigns usually try to observe as many lines as possible for as much time as possible. We search for a quantitative statistical criterion to evaluate the constraining power of a (or combination of) tracer(s) with respect to physical conditions in order to improve our understanding of the statistical relationships between ISM tracers and physical conditions and helps observers to motivate their observation proposals. The best tracers are obtained by comparing the mutual information between a physical parameter and different sets of lines. We apply this method to simulations of radio molecular lines emitted by a photodissociation region similar to the Horsehead Nebula that would be observed at the IRAM 30m telescope. We search for the best lines to constrain the visual extinction \\(A_v^{tot}\\) or the far UV illumination \\(G_0\\). The most informative lines change with the physical regime (e.g., cloud extinction). Short integration time of the CO isotopologue \\(J=1-0\\) lines already yields much information on the total column density most regimes. The best set of lines to constrain the visual extinction does not necessarily combine the most informative individual lines. Precise constraints on \\(G_0\\) are more difficult to achieve with molecular lines. They require spectral lines emitted at the cloud surface (e.g., [CII] and [CI] lines). This approach allows one to better explore the knowledge provided by ISM codes, and to guide future observation campaigns.

The interpretation of observations of atomic and molecular tracers in the galactic and extragalactic interstellar medium (ISM) requires comparisons with state-of-the-art astrophysical models to infer some physical conditions. Usually, ISM models are too time-consuming for such inference procedures, as they call for numerous model evaluations. As a result, they are often replaced by an interpolation of a grid of precomputed models. We propose a new general method to derive faster, lighter, and more accurate approximations of the model from a grid of precomputed models. These emulators are defined with artificial neural networks (ANNs) designed and trained to address the specificities inherent in ISM models. Indeed, such models often predict many observables (e.g., line intensities) from just a few input physical parameters and can yield outliers due to numerical instabilities or physical bistabilities. We propose applying five strategies to address these characteristics: 1) an outlier removal procedure; 2) a clustering method that yields homogeneous subsets of lines that are simpler to predict with different ANNs; 3) a dimension reduction technique that enables to adequately size the network architecture; 4) the physical inputs are augmented with a polynomial transform to ease the learning of nonlinearities; and 5) a dense architecture to ease the learning of simple relations. We compare the proposed ANNs with standard classes of interpolation methods to emulate the Meudon PDR code, a representative ISM numerical model. Combinations of the proposed strategies outperform all interpolation methods by a factor of 2 on the average error, reaching 4.5% on the Meudon PDR code. These networks are also 1000 times faster than accurate interpolation methods and require ten to forty times less memory. This work will enable efficient inferences on wide-field multiline observations of the ISM.

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.