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With the James Webb Space Telescope (JWST) offering higher resolution data in space-based transmission spectroscopy, understanding the capabilities of our current atmospheric retrieval pipelines is essential. These new data cover wider wavelength ranges and at much higher spectral resolution than previous instruments have been able to offer. Therefore, it is often appealing to bin spectra to fewer points, better constrained in their transit depth, before using them as inputs for atmospheric retrievals. However, little quantitative analysis of the trade-off between spectral resolution and signal-to-noise ratio has been conducted thus far. As such, we produce a simulation replicating the observations of WASP-39b by the NIRSpec PRISM instrument on board JWST and assess the accuracy and consistency of retrievals while varying resolution and the average photometric error. While this probes a specific case we also plot `binning paths' in the resulting sensitivity maps to demonstrate the best attainable atmospheric parameter estimations starting from the position of the real JWST Early Release Science observation. We repeat this analysis on three different simulation setups where each includes an opaque cloud layer at a different height in the atmosphere. We find that a much greater resolution is needed in the case of a high cloud deck since features are already heavily muted by the presence of the clouds. In the other two cases, there are large `safe zones' in the parameter space. If these maps can be generalised, binning paths could inform future observations on how to achieve the most accurate retrieval results., Comment: Submitted to Monthly Notices of the Royal Astronomical Society, 25 pages, 27 figures

Conventional atmospheric retrieval codes are designed to extract information, such as chemical abundances, thermal structures and cloud properties, from fully "reduced" spectra obtained during transit or eclipse. Reduced spectra, however, are assembled by fitting a series of simplified light-curves to time series observations, wavelength-by-wavelength. Thus, spectra are a post-processed summary statistics of the original data, which by definition does not encode all the available information (i.e., astrophysical signal, model covariance, instrumental noise). Here, we explore an alternative inversion strategy where the atmospheric retrieval is performed on the light-curve directly -- i.e., closer to the data. This method is implemented in ExPLOR (EXoplanet Panchromatic Light-curve Observation and Retrieval), a novel atmospheric retrieval code inheriting from the TauREx project. By explicitly considering time in the model, ExPLOR naturally handles transit, eclipse, phase-curve and other complex geometries for transiting exoplanets. In this paper, we have validated this new technique by inverting simulated panchromatic light-curves. The model was tested on realistic simulations of a WASP-43b like exoplanet as observed with the James Webb Space Telescope (JWST) and Ariel telescope. By comparing our panchromatic light-curve approach against conventional spectral retrievals on mock scenarios, we have identified key breaking points in information and noise propagation when employing past literature techniques. Throughout the paper, we discuss the importance of developing "closer-to-data" approaches such as the method presented in this work, and highlight the inevitable increase in model complexity and computing requirements associated with the recent JWST revolution., Comment: Accepted to AJ, 22 pages, 11 figures

We present a comprehensive analysis of the Hubble Space Telescope observations of the atmosphere of WASP-121 b, a ultra-hot Jupiter. After reducing the transit, eclipse, and phase-curve observations with a uniform methodology and addressing the biases from instrument systematics, sophisticated atmospheric retrievals are used to extract robust constraints on the thermal structure, chemistry, and cloud properties of the atmosphere. Our analysis shows that the observations are consistent with a strong thermal inversion beginning at ~0.1 bar on the dayside, solar to subsolar metallicity Z (i.e., -0.77 < log(Z) < 0.05), and super-solar C/O ratio (i.e., 0.59 < C/O < 0.87). More importantly, utilizing the high signal-to-noise ratio and repeated observations of the planet, we identify the following unambiguous time-varying signals in the data: i) a shift of the putative hotspot offset between the two phase-curves and ii) varying spectral signatures in the transits and eclipses. By simulating the global dynamics of WASP-121 b atmosphere at high-resolution, we show that the identified signals are consistent with quasi-periodic weather patterns, hence atmospheric variability, with signatures at the level probed by the observations (~5% to ~10%) that change on a timescale of ~5 planet days; in the simulations, the weather patterns arise from the formation and movement of storms and fronts, causing hot (as well as cold) patches of atmosphere to deform, separate, and mix in time., Comment: Accepted for publication in ApJS. 43 pages, 31 figures, 2 animations (available online at the journal)

We present the analysis of the atmospheres of 70 gaseous extrasolar planets via transit spectroscopy with Hubble's Wide Field Camera 3 (WFC3). For over half of these, we statistically detect spectral modulation which our retrievals attribute to molecular species. Among these, we use Bayesian Hierarchical Modelling to search for chemical trends with bulk parameters. We use the extracted water abundance to infer the atmospheric metallicity and compare it to the planet's mass. We also run chemical equilibrium retrievals, fitting for the atmospheric metallicity directly. However, although previous studies have found evidence of a mass-metallicity trend, we find no such relation within our data. For the hotter planets within our sample, we find evidence for thermal dissociation of dihydrogen and water via the H$^-$ opacity. We suggest that the general lack of trends seen across this population study could be due to i) the insufficient spectral coverage offered by HST WFC3 G141, ii) the lack of a simple trend across the whole population, iii) the essentially random nature of the target selection for this study or iv) a combination of all the above. We set out how we can learn from this vast dataset going forward in an attempt to ensure comparative planetology can be undertaken in the future with facilities such as JWST, Twinkle and Ariel. We conclude that a wider simultaneous spectral coverage is required as well as a more structured approach to target selection., Comment: Accepted for publication in ApJS

The study of extra-solar planets, or simply, exoplanets, planets outside our own Solar System, is fundamentally a grand quest to understand our place in the Universe. Discoveries in the last two decades have re-defined our understanding of planets, and helped us comprehend the uniqueness of our very own Earth. In recent years the focus has shifted from planet detection to planet characterisation, where key planetary properties are inferred from telescope observations using Monte Carlo-based methods. However, the efficiency of sampling-based methodologies is put under strain by the high-resolution observational data from next generation telescopes, such as the James Webb Space Telescope and the Ariel Space Mission. We are delighted to announce the acceptance of the Ariel ML Data Challenge 2022 as part of the NeurIPS competition track. The goal of this challenge is to identify a reliable and scalable method to perform planetary characterisation. Depending on the chosen track, participants are tasked to provide either quartile estimates or the approximate distribution of key planetary properties. To this end, a synthetic spectroscopic dataset has been generated from the official simulators for the ESA Ariel Space Mission. The aims of the competition are three-fold. 1) To offer a challenging application for comparing and advancing conditional density estimation methods. 2) To provide a valuable contribution towards reliable and efficient analysis of spectroscopic data, enabling astronomers to build a better picture of planetary demographics, and 3) To promote the interaction between ML and exoplanetary science. The competition is open from 15th June and will run until early October, participants of all skill levels are more than welcomed!, Comment: 13 pages, Accepted in the Conference on Neural Information Processing Systems 2022 (NeurIPS 2022), Competition hosted on https://www.ariel-datachallenge.space/

Population studies of exoplanets are key to unlocking their statistical properties. So far the inferred properties have been mostly limited to planetary, orbital and stellar parameters extracted from, e.g., Kepler, radial velocity, and GAIA data. More recently an increasing number of exoplanet atmospheres have been observed in detail from space and the ground. Generally, however, these atmospheric studies have focused on individual planets, with the exception of a couple of works which have detected the presence of water vapor and clouds in populations of gaseous planets via transmission spectroscopy. Here, using a suite of retrieval tools, we analyse spectroscopic and photometric data of 25 hot Jupiters, obtained with the Hubble and Spitzer Space Telescopes via the eclipse technique. By applying the tools uniformly across the entire set of 25 planets, we extract robust trends in the thermal structure and chemical properties of hot Jupiters not obtained in past studies. With the recent launch of JWST and the upcoming missions Twinkle, and Ariel, population based studies of exoplanet atmospheres, such as the one presented here, will be a key approach to understanding planet characteristics, formation, and evolution in our galaxy., Comment: 66 pages, 23 figures, 7 tables. Published in The Astrophysical Journal Supplement Series

Thermochemical equilibrium is one of the most commonly used assumptions in current exoplanet retrievals. As the James Webb Space Telescope (JWST) and Ariel launch draw near, assessing the underlying biases and assumptions made when applying self-consistent chemistry into spectral retrievals is crucial. Here we use the flexibility of TauREx 3.1 to cross-compare three state of the art chemical equilibrium codes: ACE, FastChem and GGchem. We simulate JWST spectra for ACE, FastChem, GGchem and GGchem+condensation containing only C, H, O, N elements and spectra for FastChem, GGchem and GGchem+condensation with a more extensive range of elements giving seven simulated JWST spectra in total and then cross-retrieve giving a total of 49 retrievals. Our analysis demonstrates that like-for-like, all chemical codes retrieve the correct parameters to <1% of the truth. However, retrievals, where the contained elements do not match the truth, parameters such as metallicity deviate by 20% while maintaining extremely low uncertainties <1% giving false confidence. This point is of major importance for future analyses on JWST and Ariel, highlighting that self-consistent chemical scheme that do not employ the proper assumptions (missing species, fixed elemental ratios, condensation) are at risk of confidently biasing interpretations. Free chemistry retrievals employing parametric descriptions of the chemical profiles can provide alternative unbiased explorations., Comment: 31 pages, 15 figures

We have deduced the structure of the \ce{bromobenzene}--\ce{I2} heterodimer and the \ce{(bromobenzene)2} homodimer inside helium droplets using a combination of laser-induced alignment, Coulomb explosion imaging, and three-dimensional ion imaging. The complexes were fixed in a variety of orientations in the laboratory frame, then in each case multiply ionized by an intense laser pulse. A three dimensional ion imaging detector, including a Timepix3 detector allowed us to measure the correlations between velocity vectors of different fragments and, in conjunction with classical simulations, work backward to the initial structure of the complex prior to explosion. For the heterodimer, we find that the \ce{I2} molecular axis intersects the phenyl ring of the bromobenzene approximately perpendicularly. The homodimer has a stacked parallel structure, with the two bromine atoms pointing in opposite directions. These results illustrate the ability of Coulomb explosion imaging to determine the structure of large complexes, and point the way toward real-time measurements of bimolecular reactions inside helium droplets.

The analysis of exoplanetary atmospheres often relies upon the observation of transit or eclipse events. While very powerful, these snapshots provide mainly 1-dimensional information on the planet structure and do not easily allow precise latitude-longitude characterisations. The phase curve technique, which consists of measuring the planet emission throughout its entire orbit, can break this limitation and provide useful 2-dimensional thermal and chemical constraints on the atmosphere. As of today however, computing performances have limited our ability to perform unified retrieval studies on the full set of observed spectra from phase curve observations at the same time. Here, we present a new phase curve model that enables fast, unified retrieval capabilities. We apply our technique to the combined phase curve data from the Hubble and Spitzer space telescopes of the hot-Jupiter WASP-43 b. We tested different scenarios and discussed the dependence of our solution to different assumptions in the model. Our more comprehensive approach suggests that multiple interpretation of this dataset are possible but our more complex model is consistent with the presence of thermal inversions and a metal rich atmosphere, contrasting with previous data analyses, although this likely depends on the Spitzer data reduction. The detailed constraints extracted here demonstrate the importance of developing and understanding advanced phase curve techniques, which we believe will unlock access to a richer picture of exoplanet atmospheres., Comment: Accepted in ApJ, 57 pages, 38 figures

In the past decade, the analysis of exoplanet atmospheric spectra has revealed the presence of water vapour in almost all the planets observed, with the exception of a fraction of overcast planets. Indeed, water vapour presents a large absorption signature in the wavelength coverage of the Hubble Space Telescope's (HST) Wide Field Camera 3 (WFC3), which is the main space-based observatory for atmospheric studies of exoplanets, making its detection very robust. However, while carbon-bearing species such as methane, carbon monoxide and carbon dioxide are also predicted from current chemical models, their direct detection and abundance characterisation has remained a challenge. Here we analyse the transmission spectrum of the puffy, clear hot-Jupiter KELT-11 b from the HST WFC3 camera. We find that the spectrum is consistent with the presence of water vapor and an additional absorption at longer wavelengths than 1.5um, which could well be explained by a mix of carbon bearing molecules. CO2, when included is systematically detected. One of the main difficulties to constrain the abundance of those molecules is their weak signatures across the HST WFC3 wavelength coverage, particularly when compared to those of water. Through a comprehensive retrieval analysis, we attempt to explain the main degeneracies present in this dataset and explore some of the recurrent challenges that are occurring in retrieval studies (e.g: the impact of model selection, the use of free vs self-consistent chemistry and the combination of instrument observations). Our results make this planet an exceptional example of chemical laboratory where to test current physical and chemical models of hot-Jupiters' atmospheres., Comment: 24 pages, 14 figures, Accepted in AJ

We present spectral analysis of the transiting Saturn-mass planet WASP-117b, observed with the G141 grism of Wide Field Camera 3 (WFC3) on the Hubble Space Telescope. We reduce and fit the extracted spectrum from the raw transmission data using the open-source software Iraclis before performing a fully Bayesian retrieval using the publicly available analysis suite TauREx 3.0. We detect water vapour alongside a layer of fully opaque cloud, retrieving a terminator temperature of 833 K. In order to quantify the statistical significance of this detection, we employ the Atmospheric Detectability Index (ADI), deriving a value of 2.30, which provides positive but not strong evidence against the flatline model. Due to the eccentric orbit of WASP-117b, it is likely that chemical and mixing timescales oscillate throughout orbit due to the changing temperature, possibly allowing warmer chemistry to remain visible as the planet begins transit, despite the proximity of its point of ingress to apastron. We present simulated spectra of the planet as would be observed by the future space missions Ariel and JWST and show that, despite not being able to probe such chemistry with current HST data, these observatories should make it possible in the not too distant future., Comment: Accepted for publication in AJ

A publicly available database of opacities for molecules of astrophysical interest, ExoMolOP, has been compiled for over 80 species, based on the latest line list data from the ExoMol, HITEMP and MoLLIST databases. These data are generally suitable for characterising high temperature exoplanet or cool stellar/substellar atmospheres, and have been computed at a variety of pressures and temperatures, with a few molecules included at room-temperature only from the HITRAN database. The data are formatted in different ways for four different exoplanet atmosphere retrieval codes; ARCiS, TauREx, NEMESIS and petitRADTRANS, and include both cross-sections (at R~=~$\frac{\lambda}{\Delta \lambda}$~=~15,000) and k-tables (at R~=~$\frac{\lambda}{\Delta \lambda}$~=~1000) for the 0.3~-~50$\mu$m wavelength region. Opacity files can be downloaded and used directly for these codes. Atomic data for alkali metals Na and K are also included, using data from the NIST database and the latest line shapes for the resonance lines. Broadening parameters have been taken from the literature where available, or from those for a known molecule with similar molecular properties where no broadening data are available. The data are available from www.exomol.com., Comment: 25 pages, 9 figures. Accepted for publication in A&A

The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. While the data is intended for studies of exoplanets and other astronomical bodies, the dataset is widely applicable. The basic form of the database is extensive line lists; these are supplemented with partition functions, state lifetimes, cooling functions, Land\'e g-factors, temperature-dependent cross sections, opacities, pressure broadening parameters, $k$-coefficients and dipoles. This paper presents the latest release of the database which has been expanded to consider 80 molecules and 190 isotopologues totaling over 700 billion transitions. While the spectroscopic data is concentrated at infrared and visible wavelengths, ultraviolet transitions are being increasingly considered in response to requests from observers. The core of the database comes from the ExoMol project which primarily uses theoretical methods, albeit usually fine-tuned to reproduce laboratory spectra, to generate very extensive line lists for studies of hot bodies. The data has recently been supplemented by line lists deriving from direct laboratory observations, albeit usually with the use of ab initio transition intensities. A major push in the new release is towards accurate characterisation of transition frequencies for use in high resolution studies of exoplanets and other bodies.

In the recent years, retrieval analysis of exoplanet atmospheres have been very successful, providing deep insights on the composition and the temperature structure of these worlds via the transit and eclipse methods. Analysis of spectral phase curve observations, which in theory provides even more information, are still limited to a few planets. In the next decade, new facilities such as NASA-JWST and ESA-Ariel will revolutionise the field of exoplanet atmospheres and we expect that a significant time will be spent on spectral phase curve observations. Most current models are still limited in their analysis of phase curve data as they do not consider the planet atmosphere as a whole or they require large computational resources. In this paper we present a semi-analytical model that will allow to compute exoplanet emission spectra at different phase angles. Our model provides a way to simulate a large number of observations while being only about 4 times slower than the traditional forward model for plane parallel primary eclipse. This model, which is based on the newly developed TauREx3 framework (Al-Refaie 2020), will be further developed to allow for phase curve atmospheric retrievals., Comment: Accepted in ApJ, 18 pages, 10 figures

Recent analysis of the planet K2-18b has shown the presence of water vapour in its atmosphere. While the H2O detection is significant, the Hubble Space Telescope (HST) WFC3 spectrum suggests three possible solutions of very different nature which can equally match the data. The three solutions are a primary cloudy atmosphere with traces of water vapour (cloudy sub-Neptune), a secondary atmosphere with a substantial amount (up to 50% Volume Mixing Ratio) of H2O (icy/water world) and/or an undetectable gas such as N2 (super-Earth). Additionally, the atmospheric pressure and the possible presence of a liquid/solid surface cannot be investigated with currently available observations. In this paper we used the best fit parameters from Tsiaras et al. (2019) to build James Webb Space Telescope (JWST) and Ariel simulations of the three scenarios. We have investigated 18 retrieval cases, which encompass the three scenarios and different observational strategies with the two observatories. Retrieval results show that twenty combined transits should be enough for the Ariel mission to disentangle the three scenarios, while JWST would require only two transits if combining NIRISS and NIRSpec data. This makes K2-18b an ideal target for atmospheric follow-ups by both facilities and highlights the capabilities of the next generation of space-based infrared observatories to provide a complete picture of low mass planets., Comment: Accepted in Experimental Astronomy, 18 pages, 13 figures

TauREx 3 is the next generation of the TauREx exoplanet atmospheric retrieval framework for Windows, Mac, and Linux. It is a complete rewrite with a full Python stack that makes it easy-to-use, high-performance, dynamic, and flexible. The new main TauREx program is built with modularity in mind, allowing the user to augment its functionalities with custom code and efficiently perform retrievals on custom parameters. We achieve this result by dynamic determination of fitting parameters, whereby TauREx 3 can detect new parameters for retrieval from user code through a simple interface. TauREx 3 can act as a library with a simple 'import taurex' command, providing a rich set of classes and functions related to atmospheric modelling. A 10x speedup in forward model computations is achieved as compared to the previous version with a sixfold reduction in retrieval times while maintaining robust results. TauREx 3 is intended as a standalone, all-in-one package for retrievals while the TauREx 3 Python library can build or augment a user's custom data pipeline easily.

Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron -- molecule collision calculations. Tennyson (J Phys B, 29 (1996) 1817) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionisation and positron-molecule collisions., Comment: Write up of a computer program MPI-SCATCI Computer Physics Communications, in press

Sulphur trioxide (SO$_3$) is a trace species in the atmospheres of the Earth and Venus, as well as well as being an industrial product and an environmental pollutant. A variational line list for $^{32}$S$^{16}$O$_{3}$, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model infrared spectra of SO$_3$ at wavelengths longwards of 2 $\mu$m ($\nu < 5000$ cm$^{-1}$) for temperatures up to 800 K. Infrared absorption cross sections are also recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross sections. The line list is made available in electronic form as supplementary data to this article and at \url{www.exomol.com}., Comment: 15 pages, 10 figures, 9 tables MNRAS submitted

A computed line list for hydrogen peroxide, H$_2{}^{16}$O$_2$, applicable to temperatures up to $T=1250$~K is presented. A semi-empirical high accuracy potential energy surface is constructed and used with an {\it ab initio} dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-$A$ coefficients for rotational excitations up to $J=85$. The resulting APTY line list is complete for wavenumbers below 6~000 cm$^{-1}$ ($\lambda < 1.67$~$\mu$m) and temperatures up to 1250~K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database and literature. Our rms with line positions from the literature is 0.152 \cm\ and our absolute intensities agree better than 10\%. The full line list is available from the CDS databas, Comment: 14 pages, 8 figures, 7 tables

The ExoMol database (www.exomol.com) provides extensive line lists of molecular transitions which are valid over extended temperatures ranges. The status of the current release of the database is reviewed and a new data structure is specified. This structure augments the provision of energy levels (and hence transition frequencies) and Einstein $A$ coefficients with other key properties, including lifetimes of individual states, temperature-dependent cooling functions, Land\'e $g$-factors, partition functions, cross sections, $k$-coefficients and transition dipoles with phase relations. Particular attention is paid to the treatment of pressure broadening parameters. The new data structure includes a definition file which provides the necessary information for utilities accessing ExoMol through its application programming interface (API). Prospects for the inclusion of new species into the database are discussed., Comment: 68 pages, 24 Tables, 1 figure. Updated corrects minor errors in format statements

A computed line list for formaldehyde, H$_2{}^{12}$C$^{16}$O, applicable to temperatures up to $T=1500$~K is presented. An empirical potential energy and {\it ab initio} dipole moment surfaces are used as the input to nuclear motion program TROVE. The resulting line list, referred to as \textit{AYTY}, contains 10.3 million rotational-vibrational states and around 10 billion transition frequencies. Each transition includes associated Einstein-$A$ coefficients and absolute transition intensities, for wavenumbers below 10~000 cm\(^{-1}\) and rotational excitations up to \(J=70\). Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN database. These spectra show excellent agreement with experimental spectra and highlight the gaps and limitations of the HITRAN data. The full line list is available from the CDS database as well as at \url{www.exomol.com}., Comment: 14 pages, 8 figures, 7 tables

A comprehensive hot line list is calculated for $^{31}$PH$_3$ in its ground electronic state. This line list, called SAlTY, contains almost 16.8 billion transitions between 7.5 million energy levels and it is suitable for simulating spectra up to temperatures of 1500~K. It covers wavelengths longer than 1~$\mu$m and includes all transitions to upper states with energies below $hc \cdot 18\,000$~cm$^{-1}$ and rotational excitation up to $J=46$. The line list is computed by variational solution of the Schr\"odinger equation for the rotation-vibration motion employing the nuclear-motion program TROVE. A previously reported {\it ab initio} dipole moment surface is used as well as an updated `spectroscopic' potential energy surface (PES), obtained by refining an existing \textit{ab initio} surface through least-squares fitting to the experimentally derived energies. Detailed comparisons with other available sources of phosphine transitions confirms SAlTY's accuracy and illustrates the incompleteness of previous experimental and theoretical compilations for temperatures above 300 K. Atmospheric models are expected to severely underestimate the abundance of phosphine in disequilibrium environments, and it is predicted that phosphine will be detectable in the upper troposphere of many substellar objects. This list is suitable for modelling atmospheres of many astrophysical environments, namely carbon stars, Y dwarfs, T dwarfs, hot Jupiters and solar system gas giant planets. It is available in full as supplementary data to the article and at \url{www.exomol.com}., Comment: MNRAS in press 19 pages, 10 figures, 4 tables