(iii) Interoperable: associated with metadata in a formal, well-described representation.

(iv) Reusable: clearly-licensed and documented, with detailed provenance and rich metadata attributes providing context to the data.

In the context of atomic and molecular data, the adoption of these principles can be realized as follows

(i) Atomic and molecular species and states should be specified using common identifiers.

(ii) Data sets, such as line lists and cross-sections, should be assigned globally unique identifiers and be locatable through these identifier using online services.

(iii) Where data sets are updated, older versions should be permanently available, identified and time-stamped.

(iv) All numerical data should be associated with clear metadata describing its format, physical units and limits of applicability (for example, valid temperature or pressure range).

(v) Digital object identifiers (DOIs) should be attached to data sets to permanently identify the origin of the data; typically such DOIs will refer to the data's associated publication, such as a journal article.

## 9.2 Focus on interoperability: VAMDC and other services

The Virtual Atomic and Molecular Data Centres (VAMDC) consortium (VAMDC 2014; Albert et al. 2020) is a group of research institutes that share a common technical and political framework for the distribution and curation of atomic and molecular data. The goal of the consortium is to build a software infrastructure allowing the linking and searching of multiple databases through a common data format ('XSAMS') and query language ('VSS2'). The VAMDC has built a platform (the 'portal') for the simultaneous search of, at the time of writing, 38 data bases and the aggregation of matching data sets. It now is concerned with further developing data standards, promoting collaboration in data production and evaluation, and in broadening its scope beyond spectroscopy and plasma physics. As machine learning matures and becomes more widely-adopted, the VAMDC is also exploring the application of artificial intelligence to its data services, to facilitate, for example, data transformation and visualization and to assist with the validation and aggregation of data.

An up-to-date summary of the current status of the VAMDC and its data base nodes can be found in the report of its most recent annual meeting, held as a Technical Meeting of the International Atomic Energy Agency in 2023 November (Hill 2023).

## 9.3 What's being worked on?

The PyValem software library (PyValem 2024) provides a framework of Python routines for parsing standardized, text-based representations of atomic and molecular species and states; the syntax of these representations is largely adopted by the HITRAN and ExoMol data bases, and is fully implemented in the CollisionDB data base (CollisionDB 2024; Hill et al. 2024) of plasma collisional processes. In addition to providing a common language for referring to species and states, this library can also perform a degree of validation on its input, for example by ensuring that quantum numbers are valid and reactions conserve stoichiometry and charge.

Several of the resources described in this paper expose an API for the automated querying and retrieval of atomic and molecular data; in addition to the VAMDC portal service outlined above, there are

well-documented APIs for the HITRAN, ExoMol, and CollisionDB data bases; the software tools for interacting with these APIs are either already available or under active development.

The MAESTRO data base, introduced in Section 4.2, is under ongoing development. It aims to create one uniform and standardized data base for opacities useful in the characterization of exoplanet atmospheres, and to aid in the establishment of community standards for computing opacity data (see e.g. Gharib-Nezhad et al. 2024).

## 9.4 Data standards needs: what's missing and urgent?

At the time of writing there are several competing standards for describing atomic and molecular species; whilst some of these are widely-adopted in some areas of chemistry and physics [for example, SMILES (Weininger 1988), or InChI / InChIKey strings (Heller et al. 2015)], there is no entirely satisfactory and easy-to-use standard for small molecules, particularly metal hydrides, in the context of astrophysical spectroscopy.

As described above, the line lists required of even relatively small molecules for spectroscopic modelling at elevated temperatures can become very large, with over $10^{10}$ individual transitions contributing the observable spectra. Therefore, data base services supporting the asynchronous retrieval of large data files are needed. New software tools are required for the visualization, validation, extraction and, potentially, reduction of such data sets. These tools should allow for the interconversion between popular data formats (XSAMS, HITRAN, ExoMol, and so on) and must be tested and maintained on a regular basis. In addition to improving usability, these tools can also perform the important function of validating the integrity of the data by checking for format consistency and data completeness.

A further issue is the complexity of the quantitative description of line broadening effects: this necessitates a flexible data model that can be applied to multiple data bases; at present different approaches are taken by those data bases that contain broadening data sets.

# 10 CONCLUSION

In this white paper we have focused on a number of different data types: molecular and atomic line lists (Section 2), molecular and atomic line shapes (Section 3), computed cross-sections and opacities (Section 4), CIA and other continuum data (Section 5), data for aerosols (Section 6), data for atmospheric chemistry models (Section 7), and data for UV photodissociation or photoabsorption (Section 8). Needs for data standards, metadata, existing rules, and associated tools were discussed in Section 9. For each data type we have focused on: data availability, what data is typically used by atmospheric modelling, and retrieval codes, what is missing and urgent, and what is currently being worked on. Of course the information provided in this paper is not comprehensive, but we have tried to give an overview for each data type for both data users and data providers.

We also note that there are some important data topics relating to exoplanet atmospheres which we do not address in this particular paper. For example, accurate data regarding stellar spectra are important for photochemistry (see Section 7) and UV photodissociation processes (see Section 8). The secondary eclipse measurement of a transiting exoplanet gives information on the emission and reflection spectra. These measurements are presented as a ratio of planetary flux to stellar flux, and therefore also require an accurate stellar flux model. We note there are some resources for theoretical models of
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Although the primary focus of the working group who initiated this white paper is for data needs appropriate for the *Ariel* space mission, we do discuss data for e.g. spectral regions which fall outside the observing window of *Ariel*. Such regions can be very useful for theoretical models which inform predictions for target planets for the *Ariel* mission, or for observations which are complementary to those planned by *Ariel*. Many of these data needs will be shared by all those in the exoplanet atmosphere community, not only those working directly on preparing for the *Ariel* space mission.

## 10.1 Ariel-data GitHub platform

The description of the data associated with this paper and the *Ariel* mission in general is available at GitHub via the project https://github.com/Ariel-data. The goal of this platform is to provide a go-to place both for the data-users and data-providers, for the users to highlight their data needs and make requests, and for the data providers to link to the available data. As an open access tool, GitHub provides huge advantages of forming direct dialogues between these sides of the community, where the modellers can make their shopping-lists for the data producers to start planning their calculations or experiments, even for those who are currently not directly involved in the *Ariel* consortium or in the field of exoplanetary science in general.

We invite everyone to test and make use of this system.

## DATA AVAILABILITY

The data discussed in this paper will be available for access at GitHub via the project https://github.com/Ariel-data, which was created as a platform to bridge the two communities, data-providers and data-users. As an open platform, for the users, it provides an efficient way to communicate their needs, while the data providers can use it to make their work more visible. Any data-related GitHub ‘issues’ raised for the attention of the Ariel Working-Group will be visible to the entire community of the lab data providers, from experimentalists to theoreticians.

## ACKNOWLEDGEMENTS

We thank the comprehensive efforts of the Reviewers for a number of constructive comments through the paper. The ExoMol project is supported by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme through Advance Grant numbers 883830 (ExoMolHD). KLC was

funded by UK Research and Innovation (UKRI) under the UK government’s Horizon Europe funding guarantee as part of an ERC Starter Grant [grant number EP/Y006313/1]. SY acknowledges funding by STFC Projects No. ST/Y001508/1. SR acknowledges funding by the Belgian Science Policy Office (BELSPO) through the FED-TWIN program (Prf-2019-077-RT-MOLEXO) and through financial and contractual support coordinated by the ESA Prodex Office (PEA 4000137943, 4000128137). AF acknowledges funding by the Knut and Alice Wallenberg Foundation (KAW 2020.0303) and the Swedish Research Council (2020-00238). This research was supported by the Excellence Cluster ORIGINS which is funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy–EXC-2094–390783311. AVN and OE acknowledge the support from the Russian Scientific Foundation (RSF, No. 22-42-09022). MR acknowledges support from the French ANR TEMMEX project (Grant 21-CE30-0053-01) and from the Romeo computer center of Reims Champagne-Ardenne. FS acknowledges support from the ‘Institut National des Sciences de l’Univers’ (INSU), the ‘Centre National de la Recherche Scientifique’ (CNRS), and ‘Centre National d’Etudes Spatiales’ (CNES) through the ‘Programme National de Planétologie’. TZ acknowledges NVIDIA Academic Hardware Grant Program for the use of the Titan V GPU card and the support by the CHEOPS ASI-INAF agreement n. 2019-29-HH.0 and the Italian MUR Departments of Excellence grant 2023-2027 ‘Quantum Frontiers’. ChH and HLM acknowledge funding from the European Union H2020-MSCA-ITN-2019 under grant agreement no. 860470 (CHAMELEON). OV acknowledges funding from the ANR project ‘EXACT’ (ANR- 21-CE49-0008-01) and the Centre National d’Études Spatiales (CNES). This work was also supported by CNES, focused on Ariel, through ‘EXACT’. JKB is supported by an STFC Ernest Rutherford Fellowship, grant number ST/T004479/1. AM (Alessandra Migliorini) acknowledges funding from the Italian Space Agency (ASI) contract with the National Institute for Astrophysics (INAF) n. 2018-22-HH.0.1-2020. IS acknowledges the support by DFG (DFG, German Research Foundation)–project No. SA 4483/1-1. MR acknowledges the support by the DFG priority program SPP 1992 ‘Exploring the Diversity of Extrasolar Planets’ (DFG PR 36 24602/41). AK (Antonín Knížek) acknowledges support from grant no. 24-12656K by the Czech Science Foundation and the ESA Prodex project under PEA 4000129979. IEG and RJH acknowledge funding support through NASA grant 80NSSC23K1596 and NASA PDART grant 80NSSC24K0080. ZM acknowledges, through Centro de Química Estrutural, the financial support of Fundação para a Ciência e Tecnologia (FCT) for the projects UIDB/00100/2020 and UIDP/00100/2020, and through Institute of Molecular Sciences, the financial support of FCT for the project LA/P/0056/2020. AB was supported by the Italian Space Agency (ASI) with *Ariel* grant n. 2021.5.HH.0. NC thanks the European Research Council for funding via the ERC OxyPlanets project (grant agreement No. 101053033).

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¹HH Wills Physics Laboratory, School of Physics, University of Bristol, Tyndall Avenue, Bristol BS8 1TL, UK

²Centre for Exoplanet Science, University of St Andrews, North Haugh, St Andrews KY16 9SS, UK

³Royal Belgian Institute for Space Aeronomy (BIRA-IASB), Av. Circulaire 3, B-1180 Uccle, Belgium

⁴Bard College, Institute of Astrophysics and Space Sciences, 30 Campus Rd, Annandale-On-Hudson, NY 12504, USA

⁵Institute of Astrophysics and Space Sciences, Rua das Estrelas, P-4150-762 Porto, Portugal

⁶Department of Physics and Astronomy, University College London, London WC1E 6BT, UK

⁷Observatoire de Paris, PSL Research University, 61, Avenue de l'Observatoire, F-75014 Paris, France

⁸Lab. ICB, UMR 6303 CNRS / Université de Bourgogne, 9 Av. A. Savary, BP 47870, F-21078 Dijon Cedex, France

⁹Institut UTINAM, UMR CNRS 6213, Université de Franche-Comté, 16 Route de Gray, F-25030 Besançon Cedex, France

¹⁰GEOPS, Université Paris-Saclay, CNRS, F-91405 Orsay, France

¹¹LESIA, Paris Observatory, CNRS, PSL Univ., 5 place Jules Janssen, F-92190 Meudon Cedex, France

¹²Department of Physics, Umeå University, SE-901 87 Umeå, Sweden

¹³Center for Astrophysics | Harvard & Smithsonian, 60 Garden Street, Cambridge, MA 02138, USA

¹⁴Space Research Institute, Austrian Academy of Sciences, Schmiedlstrasse 6, A-8042 Graz, Austria

¹⁵TU Graz, Fakultät für Mathematik, Physik und Geodäsie, Petersgasse 16, A-8010 Graz, Austria

¹⁶Atomic and Molecular Data Unit, International Atomic Energy Agency, Wagramer Strasse 5, A-1400 Vienna, Austria

¹⁷Université Paris Cité and Univ Paris Est Creteil, CNRS, LISA, F-75013 Paris, France

¹⁸Institute for Molecules and Materials, Radboud University, Heyendaalseweg 135, NL-6525 AJ Nijmegen, the Netherlands

¹⁹Institute of Astronomy, KU Leuven, Celestijnenlaan 200D bus 2401, B-3001 Leuven, Belgium

²⁰IAPS-INAF, Via Fosso del Cavaliere 100, 00133, Rome, Italy

²¹Université de Reims Champagne-Ardenne, UMR CNRS 7331, BP 1039, F-51687 Reims Cedex 2, France

²²Leibniz Institute for Plasma Science and Technology (INP), Felix Hausdorff-Straße 2, D-17489 Greifswald, Germany

²³Fakultät für Physik, Ludwig-Maximilians-Universität München, Scheinerstraße 1, D-81679 München, Germany

²⁴School of Physical Sciences, The Open University, Walton Hall, Milton Keynes MK7 6AA, UK

²⁵Dipartimento di Fisica, La Sapienza Università di Roma, Piazzale Aldo Moro 5, I-00185 Roma, Italy

²⁶University of Paris-Saclay and ENS Paris-Saclay, LATMOS, 11 bourlevard d'Alembert, F-78280 Guyancourt, France

²⁷V.E. Zuev Institute of Atmospheric Optics SB RAS, 1, Akademician Zuev Sq., Tomsk 634055, Russia

²⁸Université Paris-Saclay, Université Paris Cité, CEA, CNRS, AIM, F-91191 Gif-sur-Yvette, France

²⁹Space Science and Astrobiology Division, NASA Ames Research Center, Moffett Field, CA 94035, USA

³⁰Atmospheric, Oceanic and Planetary Physics, Department of Physics, University of Oxford, Parks Rd, Oxford OX1 3PU, UK

³¹J. Heyrovský Institute of Physical Chemistry, Czech Academy of Sciences, Dolejškova 2155/3, CZ-18223 Prague, Czech Republic

³²CQE, IMS, Department of Chemical Engineering, Instituto Superior Técnico, Universidade de Lisboa, 1049-001 Lisboa, Portugal

³³Instituto de Astrofísica de Andalucía (IAA-CSIC), Glorieta de la Astronomía s/n, E-18008 Granada, Spain

³⁴Institut d'Astrophysique de Paris (CNRS, Sorbonne Université), 98bis Bd Arago, F-75014 Paris, France

³⁵Max-Planck-Institut für Sonnensystemforschung, Justus-von-Liebig-Weg 3, D-37077 Göttingen, Germany

³⁶Division of Geological and Planetary Sciences, California Institute of Technology, 1200 E. California Blvd., Pasadena, CA 91125, USA

³⁷Martin A. Fisher School of Physics, Brandeis University, 415 South St, Waltham, MA 02453, USA

³⁸SRON Netherlands Institute for Space Research, Niels Bohrweg 4, NL-2333 CA Leiden, the Netherlands

³⁹Dipartimento di Fisica e Astronomia, Università degli studi di Padova, Vicolo dell'Osservatorio 3, I-35122 Padova, Italy

⁴⁰INAF, Osservatorio Astronomico di Padova, Vicolo dell'Osservatorio 5, I-35122 Padova, Italy

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