Curated dataset of thermal stability measurements for atomic layer deposition precursor compounds

# ALD Precursor Thermal Stability Dataset# Version 1.1 (Revision) ## DescriptionA curated dataset of thermal stability measurements for atomic layer deposition(ALD) precursor compounds. This dataset contains 1117 records for ALD precursorcompounds, of which 719 (64.4%) include thermal stability measurements, covering918 unique molecular structures and 52 metal and metalloid elements. ## Files- ALD_precursor_raw_.csv : Complete raw dataset (1117 records x 21 columns)- ALD_precursor_cleaned_.csv : Cleaned dataset after curation (566 records x 16 columns)- dataset_schema_.csv : Column definitions with data types- column_dictionary_.csv : Allowed values for categorical columns- source_reference_table.csv : Source provenance lookup table- README_revision.txt : This file ## Changes in Revision (v1.1)- NEW: `application_status` column classifying compounds as experimentally_verified, commercially_available, or structural_analog- NEW: `ligand_class` column permanently stored (previously computed on-the-fly)- FIXED: Beta-diketonate SMARTS patterns now correctly identify chelated forms- Updated schema and column dictionary to reflect new columns ## Application Status Distribution (Raw Dataset)- experimentally_verified: 644 records- commercially_available: 75 records- structural_analog: 398 records ## Ligand Class Distribution (Raw Dataset)- Other: 428 records- Alkoxide: 295 records- Alkyl: 155 records- Cyclopentadienyl: 76 records- Halide: 73 records- Beta-diketonate: 47 records- Amido: 43 records ## Data Sources- Literature (peer-reviewed TGA/DSC): 644 records- Safety data sheets (SDS/SADT): 75 records- Public databases (no thermal data): 398 records ## Usage Notes1. Application status filtering: Researchers seeking only experimentally verified ALD precursors should filter by `application_status == 'experimentally_verified'`. For commercial availability, filter by `application_status == 'commercially_available'`. 2. Temperature type distinction: Onset temperature (t_onset_c) and decomposition temperature (t_decomp_c) represent different physical quantities and should not be combined without careful consideration. 3. SADT filtering: Records with sadt_flag = True report self-accelerating decomposition temperatures measured under fundamentally different conditions from laboratory TGA or DSC. Exclude these for homogeneous analyses. 4. Ligand class: The ligand_class column uses SMARTS substructure matching. Beta-diketonates are matched before carbonyls to avoid misclassification. Entries classified as 'Other' may have non-standard ligand frameworks. 5. Compound naming: common_name provides the most recognizable non-IUPAC identifier. iupac_name provides the IUPAC systematic name where available. 6. Source type: "literature" = records with TGA/DSC thermal stability data from peer-reviewed articles; "SDS" = safety data sheet SADT values; "database" = entries from public databases with physical properties but no original thermal stability measurements. 7. Duplicate awareness: duplicate_group_id links records for the same molecule from different sources. Records with conflict_flag = True have temperature ranges exceeding 200 degrees C within the group. 8. Cleaned vs. raw: The cleaned dataset applies conservative quality filters. Users may start from the raw dataset and apply custom criteria. 9. Metal coverage: Silicon-based precursors dominate (~53% of entries with SMILES). Verify sample sizes for non-silicon metal analyses. 10. Statistical limitations: Aggregate statistics describe dataset composition rather than establishing generalizable chemical trends. Inter-laboratory variability of 50-100 degrees C limits absolute temperature prediction. Subgroups with N < 20 have limited statistical power. ## CitationIf you use this dataset, please cite:[Full citation to be added upon publication] ## LicenseCreative Commons Attribution 4.0 International (CC BY 4.0) ## Data AvailabilityThe complete dataset is freely accessible at Zenodo:DOI: 10.5281/zenodo.19369337 ## ContactCorresponding author: Kyungjun Kang ([e-mail]) ## Version History- v1.1 (2026): Revision - added application_status and ligand_class columns, fixed Beta-diketonate classification- v1.0 (2026): Initial release