ChemEngine Datatools Sample
Sample Chemical Process Data for AI and Process Engineering Workflows
A downloadable, literature-anchored demo dataset with 64 representative operating points across 8 industrial reaction families. Use it to test schema fit, data ingestion, and notebook workflows before moving to the full ChemEngine Datatools catalog.
64
records
Representative benchmark operating points
8
reaction families
Ammonia, FT, methanol, reforming, WGS, EO, AN, polymerization
CC BY-NC 4.0
license
Safe to share internally for evaluation and non-commercial use
Download Pack
What’s Included
Each file is ready to use immediately. The CSV and JSON exports share the same schema, and the reference index maps the sample to the core source material used to anchor the reaction families.
CSV
Downloadchemical_process_sample.csv
64 tabular records for notebook, BI, and ETL workflows
JSON
Downloadchemical_process_sample.json
Record export for API and application demos
Reference Index
Downloadreference_index.csv
Primary and secondary source map for each reaction family
Metadata
Downloaddataset_metadata.json
Counts, families, and file manifest
Preview Rows
| reaction_id | reaction_name | temp_k | pressure_atm | yield_pct | source_primary |
|---|---|---|---|---|---|
| CHEM-001 | Haber-Bosch ammonia synthesis | 673.0 | 224.23 | 14.94 | 10.1039/D4SE00254G |
| CHEM-009 | Low-temperature Fischer-Tropsch synthesis | 493.0 | 22.45 | 35.27 | 10.1007/s11244-011-9700-3 |
| CHEM-033 | Water-gas shift | 493.0 | 20.56 | 76.42 | 10.1021/acscatal.2c03871 |
Python Quick Start
import pandas as pd
df = pd.read_csv("chemical_process_sample.csv")
print(df.head())
summary = (
df.groupby("family")[["temperature_k", "pressure_atm", "yield_pct"]]
.agg(["min", "max", "mean"])
)
print(summary)The full commercial ChemEngine Datatools catalog extends this pattern with deeper provenance, broader property coverage, and delivery formats tailored for ML pipelines and internal data platforms.
Important Note
This is a marketing-grade sample designed for evaluation, prototyping, and schema review. Operating windows and catalyst families are anchored to the cited literature, while the normalized rate constants are intentionally harmonized to a pseudo-first-order basis for cross-reaction comparability.
Do not use this sample as a direct substitute for plant design packages, relief studies, HAZOP decisions, or safety-critical kinetic validation.
Schema Highlights