Reproducibility materials for the locked multisource gas chromatographic retention-index challenge evaluation
收藏资源简介:
Reproducibility materials for the article 'Locked multisource challenge evaluation of a phase-family-level gas chromatographic retention-index prediction workflow against programmed-temperature reference measurements for unseen structures'. This deposit is not a preprint, submitted manuscript, or accepted manuscript. The package includes label-free frozen predictions, public-safe mappings and aggregate summaries, selected author-original code, model specifications, public figures, and public-safe audit summaries. The complete reference-RI table, serialized models, row-level development/OOF data, complete provenance ledger, and exact point-level source data for Figures S4, S8, and S9 are not included publicly and remain conditional after review. Third-party originals, raw database content, private custody/label material, and caches are excluded from redistribution. Code files use MIT; non-code public materials use CC BY 4.0



