pythermodb-reference-maker

Thermodynamic Table to YAML Extractor

Purpose

Convert thermodynamic tables into the structured YAML format used by pyThermoDB references.

Support:

• Data tables such as general component properties.
• Constants tables such as custom constants or reaction constants.
• Matrix-parameter tables such as binary NRTL parameters.
• Equation tables such as Cp, vapor pressure, density, and enthalpy of vaporization.
• Multi-equation systems.
• Optional integral and derivative expressions.
• Optional variable range columns such as Tmin, Tmax, Pmin, or Pmax.

Step 0: Interpret the task

Before processing:

1. Identify input type:
   • CSV
   • PDF/image
   • raw text
   • existing YAML
   • online source or database page
   • article, paper, report, or handbook excerpt
2. Identify table type:
   • data table: component or mixture scalar properties
   • constants table: named constants and scalar/list/dict constant values
   • matrix table: pairwise or matrix-parameter data
   • equation table: coefficients plus formula
3. Identify container format:
   • full reference: REFERENCES -> reference id -> DATABOOK-ID -> TABLES
   • direct table snippet: one or more table names at the top level
4. Identify complexity:
   • single equation
   • multiple equations
   • mixed table patterns
5. Check for:
   • scaled coefficients
   • variable range columns such as Tmin/Tmax
   • duplicate component records in VALUES
   • missing metadata columns
   • special-case rows

Step 0a: Resolve source policy

Before extracting values, determine whether the user supplied or constrained the source.

Source modes:

• user-supplied source: a file, image, pasted text, URL, DOI, article, report, or database page
• user-constrained source: the user says to use only a specific source, such as NIST, DIPPR, Perry's, a named article, or an attached file
• open source search: the user asks for thermodynamic data without naming the source

Rules:

• If the user constrains the source, use only that source unless it is incomplete or internally inconsistent. If another source is needed to resolve a missing formula, unit, equation form, or coefficient definition, ask or clearly label the additional source as supplemental.
• If the user supplies an article, report, PDF, image, or excerpt, extract from that material first. Preserve the article's equation form, coefficient definitions, units, ranges, and stated validity limits before translating into executable pyThermoDB notation.
• If the user asks for NIST or another online thermodynamic database, retrieve the relevant table or page when browsing is available. Record the database name, page/table title, component names, property, equation form, units, and access date in notes or the table description when useful.
• If the user does not name a source, prefer authoritative thermodynamic references and databases. Use exact source attribution in notes so coefficients are traceable.
• Do not blend coefficients from multiple sources into one row unless the output explicitly includes source-disambiguating columns or notes. Report conflicts instead of silently choosing one value.
• Do not invent missing coefficients, ranges, or equation identifiers. Mark missing values as unresolved in notes and produce only the YAML that can be supported by the source.
• Respect source terms and access limits. Summarize copyrighted source text and extract only the factual coefficients, equations, units, and metadata needed for the YAML.