Complete reproducibility archive for "Finite-Resolution Conformer Assignment from Vibrational Spectra: Uncertainty-Aware Distinguishability and Measurement Design"

Description Data and code supporting the Article “Finite-Resolution Conformer Assignment from Vibrational Spectra: Uncertainty-Aware Distinguishability and Measurement Design.” This deposit is the complete archive: everything needed to regenerate every reported table and figure end to end. This version adds resubmission_addendum/ for the displacement-vector match, the gas-phase comparison, and the experimental decision. Contents conformer-spec-package.zip (0.6 MB): the frozen conformer_spec implementation and analysis scripts, the audited configuration objects, the processed observables that the manuscript tables and figures are built from, explicit software environment records, SHA-256 checksums, and a script-to-artifact map. conformer-spec-raw.tar.gz (about 630 MB unpacked): the archived raw records that the processed observables are parsed from, namely five CREST conformer searches per molecule, B3LYP-D3(BJ)/def2-SVP screening decks and outputs, B3LYP-D3(BJ)/def2-TZVP production records, the n-pentane frequency-plus-Raman records, and PBE0-D3(BJ)/def2-TZVP cross-method diagnostic records. checksums.sha256 and MANIFEST.json: integrity records for the package and the raw tree. resubmission_addendum/: run_resubmission_calibration.py and resubmission_calibration.json (displacement-vector mode match, region-dependent frequency residual, gas-phase comparison, and the experimental decision); redraw_npentane_graphs.py with the class-level and seven-minimum n-pentane graphs; the NIST, composite, and ensemble figures; and nist_pentane_ir.jdx, the NIST Chemistry WebBook JCAMP-DX file for the Coblentz n-pentane spectrum, retained with its copyright header. resubmission_addendum/checksums.sha256 covers that folder. Restore and verify the complete archive unzip conformer-spec-package.zip -d conformer-spec tar xzf conformer-spec-raw.tar.gz -C conformer-spec cd conformer-spec python3 source/code/scripts/verify_reproducibility_v15.py The verifier checks every file of the package and raw tree against checksums.sha256 and exits zero when that archive is intact. Check the addendum with shasum -a 256 -c checksums.sha256 inside resubmission_addendum/. To check only the reduced distribution, without raw/, run python3 source/code/scripts/verify_package.py --root .. The reduced package distributed as journal supplementary material is identical to conformer-spec-package.zip. Scope CREST searches are stochastic and their metadynamics seeds were not fixed, so a fresh search is a statistical replication rather than an exact rerun; the archived search records and the deterministic downstream analyses provide the reproducible record. Artifact and script filenames carry frozen campaign tags (v15 to v23), which are stable archive identifiers rather than manuscript version numbers. SCRIPT_MAP.md inside the package maps every reported table and figure to its generating artifact and script. License The conformer_spec implementation and analysis scripts are released under the MIT License (LICENSE). The data records, documentation, and environment records are released under CC BY 4.0 (LICENSE-DATA.txt).