These data are of interest for astronomy and astrochemistry (importantly identifying potential ambiguities in molecular assignments), improving RASCALL's underlying data, big data spectral analysis and future machine learning applications. Here, we present a high-throughput approach utilizing established computational quantum chemistry methods (CQC) to produce a database of approximate infrared spectra for 958 P-molecules. Very few molecules have high accuracy spectral data from experiment or theory instead, the best current spectral data was obtained using a high-throughput computational algorithm, RASCALL, relying on functional group theory to efficiently produce approximate spectral data for arbitrary molecules based on their component functional groups. Gaseous P-molecules are rare, with speciation information scarce. We start by enumerating phosphorus-bearing molecules (P-molecules) that could potentially be detected spectroscopically in planetary atmospheres and collecting all available spectral data. To follow up this discovery and related future exoplanet biosignature detections, it is important to spectroscopically detect the presence of phosphorus-bearing atmospheric molecules that could be involved in the chemical networks producing, destroying or reacting with phosphine. Phosphine is now well-established as a biosignature, which has risen to prominence with its recent tentative detection on Venus. 10Harvard-Smithsonian Center for Astrophysics, Cambridge, MA, United States.9Commonwealth Scientific and Industrial Research Organisation Astronomy and Space Science, Bentley, WA, Australia.8School of Biological, Earth and Environmental Sciences, University of New South Wales, Sydney, NSW, Australia.7Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne, VIC, Australia.6Complex Adaptive Systems Lab, Data Science Institute, University of Technology Sydney, Sydney, NSW, Australia. ![]() 5Department of Physics, Aberystwyth University, Aberystwyth, United Kingdom. ![]()
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