SPACEMOUSE Interstellar Ice Photochemistry and Residue Formation: Amino Acid Candidate Dataset

This dataset (v2.0) contains laboratory simulations of interstellar ice photochemistry and subsequent residue formation conducted using the SPACEMOUSE experimental setup. The primary ice irradiation experiments were performed at the Center for Astrophysics | Harvard & Smithsonian within the Öberg Astrochemistry Laboratory, with ex situ mass spectrometric analyses conducted at the California Institute of Technology, Division of Geological and Planetary Sciences. The archive includes commissioning CH₃OH-only ice experiments (C1–C8 and CB1) and CH₃OH–NH₃ residue formation experiments (S1–S6, SB1–SB2) conducted under multiple irradiation conditions and isotopic labeling regimes (¹²C¹⁴N, ¹²C¹⁵N, ¹³C¹⁵N). Version note. The residue formation experiments have been renumbered for publication. Experiments released in v1.0 as S2, S3, S5, S7 and S8 are now S1, S2, S3, S4 and S5 respectively; S6 is unchanged. Photon-per-molecule fluences have also been recalculated. Analysis outputs from v1.0 therefore carry different sample labels for the same underlying experiments, and results from the two versions should not be compared by label alone. Two earlier S-series runs that are not part of the published series are retained under their original names in data/Commissioning_Experiments/. The repository provides raw and processed experimental data, including Temperature Programmed Desorption (TPD) quadrupole mass spectrometry (QMS) signals, temperature logs, and pressure logs, as well as Orbitrap RAW and exported XLSX spectra of refractory photochemical residues. Reference TPD spectra of pure CH₃OH, CH₄, CO₂, NH₃ and ¹³CH₃OH, Orbitrap spectra of amino acid standards, calibrant tables, and quadratic mass calibration coefficients are included to enable reproducible high-accuracy mass assignments. Accompanying Python analysis scripts perform quadratic mass calibration, blank-corrected peak detection, CHNO elemental formula assignment, and intensity-weighted bulk elemental ratio calculations, and regenerate every manuscript and appendix figure in the associated paper. Multi-panel figures show the calibrated spectra at the exact masses of molecular formulas consistent with amino acids, with isotopic shifts across the ¹²C¹⁴N, ¹²C¹⁵N and ¹³C¹⁵N labeling regimes used to corroborate carbon and nitrogen content. Assignments are made to molecular formula only; the measurements do not resolve structure, and formulas consistent with a given amino acid are equally consistent with its isomers. New in this version, the formula assignment pipeline writes a companion rejected-formula table for each run, recording every candidate composition that was discarded together with the stage at which it was excluded and the specific criterion that excluded it, so that unassigned peaks can be audited as readily as assigned ones. The mass calibration table is now regenerated directly from the raw calibrant data rather than maintained by hand, closing the loop between the calibrant spectra and every downstream figure. This archive enables full reproducibility of the CHNO molecular formula assignments, including those consistent with amino acids, and of the bulk chemical analysis derived from laboratory simulations of interstellar ice residue formation chemistry.