PARAMUS Workflows - ISA-88 Recipe System

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Workflow (Recipe) (ISA-88 / S88 Aligned)

This system implements an ISA-88 (ANSI/ISA-88.01) inspired workflow architecture for computational chemistry, providing both reusable procedural templates (General Recipes) and documented execution traces (Control Recipes).

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General Workflow (Recipe)

Reusable procedural templates defining workflow structure without specific parameter values. These serve as master recipes for repeated execution.

View General Workflows
8 general recipes available
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RECIPE TRACE

Executed (Control) Workflow

Documented executions of workflows with specific parameters, intermediate results, and complete execution traces for reproducibility and audit.

View Journal Entries
8 executed workflows available

About ISA-88 Recipe Architecture

The ISA-88 batch control standard defines a hierarchical model for manufacturing recipes. In PARAMUS, this translates to:

  • General Recipe: Procedural template with placeholders (e.g., "screen polymer candidates")
  • Control Recipe: Specific instantiation with actual parameters (e.g., "screen 10 PEO derivatives at 298K")
  • Unit Operations: 433 computational operations organized by domain (thermodynamics, molecular chemistry, data science, etc.)
  • Execution Journal: Complete trace of operations, parameters, results, and metadata for reproducibility