Data Agent Documentation

Information regarding the CheminfEDU tools.

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Tool Name Description Example Prompt Example Answer
CheminfEDUTool Query available molecules with IUPAC names and SMILES notations stored in ChemINF-EDU. 
List some molecules from the ChemINF-EDU system
        
[
  {
    "MoleculeUpacName": "Salicylic Acid",
    "SMILES": "Oc1ccccc1C(=O)O",
    "id": 1
  },
  {
    "MoleculeUpacName": "Acetic Anhydride",
    "SMILES": "CC(=O)OC(=O)C",
    "id": 2
  }
  // ...other molecules
]
CheminfEDUTool Access lab inventory including chemical names, available amounts, units, and identifiers. 
List all inventory items
        
[
  {
    "MoleculeUpacName": "Methanol",
    "amount": 500,
    "id": 1,
    "unit": "ml"
  },
  {
    "MoleculeUpacName": "Acetone",
    "amount": 200,
    "id": 3,
    "unit": "ml"
  }
  // ...other inventory entries
]
CheminfEDUTool Retrieve metadata on active or archived projects with project IDs and titles. 
List all projects from the projects table
        
[
  {
    "id": 1,
    "name": "Asprin synthesis optimization"
  },
  {
    "id": 3,
    "name": "Bessemer production review"
  }
]
The typo 'Asprin' is correct: it is the original database entry.
CheminfEDUTool List registered chemical reactions, including names, descriptions, and reaction IDs. 
List reactions, including their descriptions and names.
        
[
  {
    "ReactionDescription": "Synthesis of acetylsalicylic acid (aspirin) from salicylic acid and acetic anhydride with an acid catalyst.",
    "ReactionID": 1,
    "ReactionName": "Aspirin Synthesis"
  }
]
CheminfEDUTool Access experimental protocols and metadata related to specific studies or trials. 
List all experiments
        
[
    {
    "description": "Water pH Analysis",
    "end_date": "Wed, 05 Mar 2025 00:00:00 GMT",
    "experiment_id": 1,
    "experiment_name": "Exp-001",
    "start_date": "Sat, 01 Mar 2025 00:00:00 GMT"
    },
    {
    "description": "Metal Concentration",
    "end_date": "Mon, 10 Mar 2025 00:00:00 GMT",
    "experiment_id": 2,
    "experiment_name": "Exp-002",
    "start_date": "Thu, 06 Mar 2025 00:00:00 GMT"
    }
    // ...other experiments
]
CheminfEDUTool Retrieve information about prepared or measured chemical samples, including IDs and associations. 
List all samples
        
[
    {
    "collection_date": "Sun, 02 Mar 2025 00:00:00 GMT",
    "experiment_id": 1,
    "sample_code": "S002",
    "sample_id": 2,
    "sample_type": "Water"
    },
    {
    "collection_date": "Mon, 03 Mar 2025 00:00:00 GMT",
    "experiment_id": 1,
    "sample_code": "S003",
    "sample_id": 3,
    "sample_type": "Water"
    }
    // ...other samples
]
CheminfEDUTool Get measurement results linked to samples, such as concentration, mass, or spectral data. 
List all measurements
        
[
    {
    "measurement_date": "Tue, 18 Mar 2025 16:00:00 GMT",
    "measurement_id": 18,
    "parameter": "Viscosity",
    "sample_id": 18,
    "unit": "cP",
    "value": "3.600"
    },
    {
    "measurement_date": "Wed, 19 Mar 2025 17:00:00 GMT",
    "measurement_id": 19,
    "parameter": "Viscosity",
    "sample_id": 19,
    "unit": "cP",
    "value": "3.400"
    }
    // ...other measurements
]
CheminfEDUCreateTool Insert a new molecule into the ChemINF-EDU database by providing name and SMILES string. 
Please create molecule {"name": "Aspirin", "smiles": "CC(=O)OC1=CC=CC=C1C(=O)O"}
        
{
  "MoleculeUpacName": "Acetylsalicylic Acid (Aspirin)",
  "SMILES": "CC(=O)OC1=CC=CC=C1C(=O)O",
  "id": 3
}