Inf – SFB 1601

Project leaders: Walch-Gassner, Stefanie (PH1); Valencia-Schneider, Monica (RRZK); Schlemmer, Stephan (PH1); Bertoldi, Frank (AIfA); Kramer, Michael (MPIfR); Pfalzner, Susanne (FZJ)

Documentation of data products and processes in the different pillars. The stars mark the areas where activities are planed in this INF as part of specific work packages.

The CRC research is based on four pillars: instrumentation, observations, 3D simulations, and laboratory astrophysics. This implies data and workflows of different types and specifications, which require different research data management (RDM) and research software management (RSM) solutions. Currently used tools and services allow researchers to document data and procedures, but more has to be done to comply with the FAIR(4RS) principles and to bring more transparency about handling and quality of the data.

Vision:
Establishing an interconnected infrastructure that ensures the documentation, preservation, and quality assessment of data and procedures, allowing the project partners to select and use the RDM services most suitable for their own needs, to exchange research products (data, procedures, code, etc.) in an efficient and transparent way and to make all the relevant scientific data accessible within the CRC and to the astronomical community as a whole.

Working plan:
We plan to cover the gaps in RDM within the 4 pillars that were identified in the needs assessment and classified in three categories: 1) Documentation & legal aspects, 2) RDM/RSM support along the data-life cycle, and 3) Skills development & Cooperation (see Figure)

Links:

CDMS: https://cdms.astro.uni-koeln.de/cdms/portal/
VAMDC: https://vamdc.org

B3D: https://www.b3d.nrw
PUNCH4NFDI: https://www.punch4nfdi.de

C3RDM: https://fdm.uni-koeln.de/home
CDS: https://cds.uni-koeln.de/en/
ErUM-data Hub: https://erumdatahub.de

CCAT-Observatory: https://www.ccatobservatory.org
ALMA Regional Center: https://astro.uni-bonn.de/ARC/

Publications

2024

Müller, Holger S. P.; Ilyushin, Vadim V.; Belloche, Arnaud; Lewen, Frank; Schlemmer, Stephan

Investigation of the rotational spectrum of CH₃ ¹⁷OH and its tentative detection toward Sagittarius B2(N) Journal Article

In: A&A, vol. 688, pp. A201, 2024.

Links | BibTeX

Ilyushin, V. V.; Müller, H. S. P.; Drozdovskaya, M. N.; Jørgensen, J. K.; Bauerecker, S.; Maul, C.; Porohovoi, R.; Alekseev, E. A.; Dorovskaya, O.; Zakharenko, O.; Lewen, F.; Schlemmer, S.; Xu, L. -H.; Lees, R. M.

Rotational spectroscopy of CH₃OD with a reanalysis of CH₃OD toward IRAS 16293-2422 Journal Article

In: A&A, vol. 687, pp. A220, 2024.

Links | BibTeX

Müller, H. S. P.; Coutens, A.; Jørgensen, J. K.; Margulès, L.; Motiyenko, R. A.; Guillemin, J. -C.

The rotation-tunneling spectrum of 3-hydroxypropenal and confirmation of its detection toward IRAS 16293-2422 B Journal Article

In: A&A, vol. 687, 2024, ISSN: 1432-0746.

Abstract | Links | BibTeX

@article{Müller2024,

title = {The rotation-tunneling spectrum of 3-hydroxypropenal and confirmation of its detection toward IRAS 16293-2422 B},

author = {H. S. P. Müller and A. Coutens and J. K. Jørgensen and L. Margulès and R. A. Motiyenko and J.-C. Guillemin},

doi = {10.1051/0004-6361/202450029},

issn = {1432-0746},

year  = {2024},

date = {2024-06-24},

urldate = {2024-06-24},

journal = {A&A},

volume = {687},

publisher = {EDP Sciences},

abstract = {<jats:p><jats:italic>Context</jats:italic>. 3-Hydroxypropenal (HOCHCHCHO) is the lower energy tautomer of malonaldehyde which displays a complex rotation-tunneling spectrum. It was detected somewhat tentatively toward the solar-type protostellar system IRAS 16293-2422 with ALMA in the framework of the Protostellar Interferometric Line Survey (PILS). Several transitions, however, had large residuals, preventing not only their detection, but also the excitation temperature of the species from being determined unambiguously.</jats:p>

<jats:p><jats:italic>Aims</jats:italic>. We want to extend the existing rotational line list of 3-hydroxypropenal to shed more light on the recent observational results and to facilitate additional radio astronomical searches for this molecule.</jats:p>

<jats:p><jats:italic>Methods</jats:italic>. We recorded and analyzed the rotation-tunneling spectrum of 3-hydroxypropenal in the frequency regions between 150 and 330 GHz and between 400 and 660 GHz. Transitions were searched for in the PILS observations of IRAS 16293-2422. Local thermodynamic equilibrium (LTE) models were carried out and compared to the observations to constrain the excitation temperature. Additional transitions were searched for in other ALMA archival data of the same source to confirm the presence of 3-hydroxypropenal.</jats:p>

<jats:p><jats:italic>Results</jats:italic>. More than 7500 different spectral lines, corresponding to more than 11 500 transitions, were assigned in the course of our investigation with quantum numbers 2 ≤ <jats:italic>J</jats:italic> ≤ 100, <jats:italic>K</jats:italic><jats:sub><jats:italic>a</jats:italic></jats:sub> ≤ 59, and <jats:italic>K</jats:italic><jats:sub><jats:italic>c</jats:italic></jats:sub> ≤ 97, resulting in a greatly improved set of spectroscopic parameters. The comparison between the LTE models and the observations yields an excitation temperature of 125 K with a column density <jats:italic>N = 1.0 ×</jats:italic> 10<jats:sup>15</jats:sup> cm<jats:sup>−2</jats:sup> for this species. We identified seven additional lines of 3-hydroxypropenal that show a good agreement with the model in the ALMA archive data.</jats:p>

<jats:p><jats:italic>Conclusions</jats:italic>. The calculated rotation-tunneling spectrum of 3-hydroxypropenal has sufficient accuracy for radio astronomical searches. With the solution of the excitation temperature conundrum and the detection of seven more lines, we consider the detection of 3-hydroxypropenal toward IRAS 16293-2422 as secure.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

Context. 3-Hydroxypropenal (HOCHCHCHO) is the lower energy tautomer of malonaldehyde which displays a complex rotation-tunneling spectrum. It was detected somewhat tentatively toward the solar-type protostellar system IRAS 16293-2422 with ALMA in the framework of the Protostellar Interferometric Line Survey (PILS). Several transitions, however, had large residuals, preventing not only their detection, but also the excitation temperature of the species from being determined unambiguously.
Aims. We want to extend the existing rotational line list of 3-hydroxypropenal to shed more light on the recent observational results and to facilitate additional radio astronomical searches for this molecule.
Methods. We recorded and analyzed the rotation-tunneling spectrum of 3-hydroxypropenal in the frequency regions between 150 and 330 GHz and between 400 and 660 GHz. Transitions were searched for in the PILS observations of IRAS 16293-2422. Local thermodynamic equilibrium (LTE) models were carried out and compared to the observations to constrain the excitation temperature. Additional transitions were searched for in other ALMA archival data of the same source to confirm the presence of 3-hydroxypropenal.
Results. More than 7500 different spectral lines, corresponding to more than 11 500 transitions, were assigned in the course of our investigation with quantum numbers 2 ≤ J ≤ 100, Ka ≤ 59, and Kc ≤ 97, resulting in a greatly improved set of spectroscopic parameters. The comparison between the LTE models and the observations yields an excitation temperature of 125 K with a column density N = 1.0 × 1015 cm−2 for this species. We identified seven additional lines of 3-hydroxypropenal that show a good agreement with the model in the ALMA archive data.
Conclusions. The calculated rotation-tunneling spectrum of 3-hydroxypropenal has sufficient accuracy for radio astronomical searches. With the solution of the excitation temperature conundrum and the detection of seven more lines, we consider the detection of 3-hydroxypropenal toward IRAS 16293-2422 as secure.

Ulenikov, O. N.; Gromova, O. V.; Bekhtereva, E. S.; Müller, H. S. P.; Margulès, L.

Submillimeter wave spectrum of methylene chloride, ¹²CH₂³⁵Cl₂, ¹²CH₂, ³⁵Cl³⁷Cl and ¹²CH₂³⁷Cl₂ up to 1.1 THz Journal Article

In: Journal of Quantitiative Spectroscopy and Radiative Transfer, vol. 319, pp. 108962, 2024.

Links | BibTeX

Sanz-Novo, Miguel; Rivilla, Víctor M.; Müller, Holger S. P.; Jiménez-Serra, Izaskun; Martín-Pintado, Jesús; Colzi, Laura; Zeng, Shaoshan; Megías, Andrés; López-Gallifa, Álvaro; Martínez-Henares, Antonio; Tercero, Belén; de Vicente, Pablo; Andrés, David San; Martín, Sergio; Requena-Torres, Miguel A.

Discovery of Thionylimide, HNSO, in Space: The first N-, S-, and O-bearing Interstellar Molecule Journal Article

In: ApJL, vol. 965, no. 2, 2024, ISSN: 2041-8213.

Abstract | Links | BibTeX

@article{Sanz-Novo2024,

title = {Discovery of Thionylimide, HNSO, in Space: The first N-, S-, and O-bearing Interstellar Molecule},

author = {Miguel Sanz-Novo and Víctor M. Rivilla and Holger S. P. Müller and Izaskun Jiménez-Serra and Jesús Martín-Pintado and Laura Colzi and Shaoshan Zeng and Andrés Megías and Álvaro López-Gallifa and Antonio Martínez-Henares and Belén Tercero and Pablo de Vicente and David San Andrés and Sergio Martín and Miguel A. Requena-Torres},

doi = {10.3847/2041-8213/ad3945},

issn = {2041-8213},

year  = {2024},

date = {2024-04-01},

urldate = {2024-04-01},

journal = {ApJL},

volume = {965},

number = {2},

publisher = {American Astronomical Society},

abstract = {<jats:title>Abstract</jats:title>

               <jats:p>We present the first detection in space of thionylimide (HNSO) toward the Galactic center molecular cloud G + 0.693-0.027, thanks to the superb sensitivity of an ultradeep molecular line survey carried out with the Yebes 40 m and IRAM 30 m telescopes. This molecule is the first species detected in the interstellar medium containing, simultaneously, N, S, and O. We have identified numerous <jats:italic>K</jats:italic>

                  <jats:sub>

                     <jats:italic>a</jats:italic>

                  </jats:sub> = 0, 1, and 2 transitions belonging to HNSO covering from <jats:italic>J</jats:italic>

                  <jats:sub>up</jats:sub> = 2 to <jats:italic>J</jats:italic>

                  <jats:sub>up</jats:sub> =10, including several completely unblended features. We derive a molecular column density of <jats:italic>N</jats:italic> = (8 ± 1)×10<jats:sup>13</jats:sup> cm<jats:sup>−2</jats:sup>, yielding a fractional abundance relative to H<jats:sub>2</jats:sub> of ∼6 × 10<jats:sup>−10</jats:sup>, which is about ∼37 and ∼4.8 times less abundant than SO and SO<jats:sub>2</jats:sub>, respectively. Although there are still many unknowns in the interstellar chemistry of NSO-bearing molecules, we propose that HNSO is likely formed through the reaction of the NSO radical and atomic H on the surface of icy grains, with alternative routes also deserving exploration. Finally, HNSO appears as a promising link between N, S, and O interstellar chemistry, and its discovery paves the route to the detection of a new family of molecules in space.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

References

Albert, Antony, Ba, Babikov, Bollard, and 67 co-authors including, Schilke, and Schlemmer, “A Decade with VAMDC: Results and Ambitions”, Atoms 8, 76 (2020).
Endres, Schlemmer, Schilke, Stutzki, and Müller, “The Cologne Database for Molecular Spectroscopy, CDMS, in the Virtual Atomic and Molecular Data Centre, VAMDC”, Journal of Molecular Spectroscopy 327, 95 (2016).
Enke, Haungs, Schörner-Sadenius, Schwarz, Demleitner, Geiser, Heinrich, Kramer, et al., “Survey of Open Data Concepts Within Fundamental Physics: An Initiative of the PUNCH4NFDI Consortium”, Computing and Software for Big Science 6, 6 (2022).
Farah, Galison, Akiyama, Bouman, Bower, and 230 co-authors including Kramer, and Event Horizon Telescope Collaboration, “Selective Dynamical Imaging of Interferometric Data”, ApJ Letters 930, L18 (2022).
Gurvits, Paragi, Amils, van Bemmel, Boven, Casasola, and 49 co-authors including, and Kramer, “The science case and challenges of space-borne sub-millimeter interferometry”, Acta Astronautica 196, 314 (2022).
Hatziminaoglou, Zwaan, Andreani, Barta, Bertoldi, Brand, Gueth, Hogerheijde, et al., “The European ALMA Regional Centre Network: A Geographically Distributed User Support Model”, The Messenger 162, 24 (2015).
Markert, Walch, and Gassner, “A discontinuous Galerkin solver in the FLASH multiphysics framework”, MNRAS 511, 4179 (2022).
Pfalzner, “Observations meets theory in clustered star formation”, 351, edited by Bragaglia, Davies, Sills, and Vesperini, 208 (2020).
Zellmann, Seifried, Morrical, Wald, Usher, Law-Smith, Walch, and Hinkenjann, “Point Containment Queries on Ray-Tracing Cores for AMR Flow Visualization”, Computing in Science and Engineering 24, 40 (2022).
Zwaan, Hatziminaoglou, Popping, and ARC nodes, “Guide to the European ALMA Regional Centre”, ALMA Doc9.8, 1 (2022).