Data-Driven Astrochemistry: One Step Further within the Origin of Life Puzzle

Abstract

Astrochemistry, meteoritics and chemical analytics represent a manifold scientific field, including various disciplines. In this review, clarifications on astrochemistry, comet chemistry, laboratory astrophysics and meteoritic research with respect to organic and metalorganic chemistry will be given. The seemingly large number of observed astrochemical molecules necessarily requires explanations on molecular complexity and chemical evolution, which will be discussed. Special emphasis should be placed on data-driven analytical methods including ultrahigh-resolving instruments and their interplay with quantum chemical computations. These methods enable remarkable insights into the complex chemical spaces that exist in meteorites and maximize the level of information on the huge astrochemical molecular diversity. In addition, they allow one to study even yet undescribed chemistry as the one involving organomagnesium compounds in meteorites. Both targeted and non-targeted analytical strategies will be explained and may touch upon epistemological problems. In addition, implications of (metal)organic matter toward prebiotic chemistry leading to the emergence of life will be discussed. The precise description of astrochemical organic and metalorganic matter as seeds for life and their interactions within various astrophysical environments may appear essential to further study questions regarding the emergence of life on a most fundamental level that is within the molecular world and its self-organization properties.

Organosulfur Compounds Formed by Sulfur Ion Bombardment of Astrophysical Ice Analogs: Implications for Moons, Comets, and Kuiper Belt Objects

“…Electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS), ran in negative ionization mode, was used for in-depth molecular characterization of the organic matter formed within the residue, resulted from irradiated ices. High resolution mass spectrometry has been widely used for in-depth molecular characterization of extraterrestrial organic matter (Schmitt-Kopplin et al 2010;Ruf et al 2017Ruf et al , 2018Ruf et al , 2019Danger et al 2016;Fresneauetal.2017).FT-ICR-MS represents the highest performance in mass resolving power and mass precision among all mass spectrometers.…”

“…For formula assignment, 50.1% of all formulas have an error of ±0.1 ppm, 78.5% of all formulas have an error of ±0.2 ppm and 100% of formula assignments within ±0.5 ppm (Figure 8). Further details on the assignment of molecular formulas from FT-ICR-MS big data and their visualization in astrochemical context are given in previous studies (Schmitt-Kopplin et al 2010;Ruf et al 2018;Bischoff et al 2019).…”

“…Atomic ratio plots, known as van Krevelen diagram (Van Krevelen 1950), were used to characterize in detail the detected organosulfur (CHNOS) compounds. H/C against O/C representation enables a first screening of complex mixtures with respect to chemical families (Kim et al 2003;Wu et al 2004;Danger et al 2016;Ruf et al 2018;Schmitt-Kopplin et al 2019). Organosulfur compounds present in S 7+ -irradiated ices show a low degree of unsaturation and a significant degree of oxygenation (O/C>0.5, H/C>1.5, Figure 2).…”

Data-Driven UPLC-Orbitrap MS Analysis in Astrochemistry

“…These findings indicate that molecular assembly processes of astrochemical organic matter might have been present within early stages of the Solar System formation. Molecular organization is crucial in early prebiotic phases and might represent a marker to probe the transition between astro-/cosmochemistry and prebiotic chemistry [19,20].…”

Systems chemical analytics: introduction to the challenges of chemical complexity analysis

“…Our understanding of this ancient Earth chemistry is growing and is illustrated by non-biological systems of reactions that could have formed the network's core for converting carbon dioxide into organic compounds, as one of many seeds in the emergence of life. [34][35][36] Involved here are complex chemical processes of prebiotic chemistry, such as those found in extreme chemical environments like hydrothermal waters, 26 oceanic hydrothermal vents, deep-reaching tectonic faults, etc. 37 The classical surcial "warm little pond" concept introduced by Charles Darwin was most closely realized by the experiments conducted by Miller in 1953 38 or later by Wächtershäuser on catalytic surfaces.…”