Data Agent Documentation

Information regarding the CheminfEDU tools.

Documentation Index or back to Homepage

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"
  }
]
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
}