Science & Education
Predict characteristic ¹H / ¹³C NMR shifts and IR bands from the functional groups you select — annotated simulated spectrum, carbonyl discrimination table, every peak explained.
Call this tool from your code in three languages.
curl -X POST 'http://127.0.0.1:3003/en/api/tools/nmr-ir-peak-predictor' \
-H 'Content-Type: application/json' \
-d '{"groups":"ester\nalkane","conjugated":false,"aromaticPattern":"none","showIR":true,"show1H":true,"show13C":true}'Send a POST request with your inputs as JSON. File parameters require a separate upload first.
POST http://127.0.0.1:3003/en/api/tools/nmr-ir-peak-predictor| Name | Type | Required | Description |
|---|---|---|---|
| groups | textarea | Yes | — |
| conjugated | checkbox | No | — |
| aromaticPattern | select | No | — |
| showIR | checkbox | No | — |
| show1H | checkbox | No | — |
| show13C |
Add this tool to your Model Context Protocol server so AI agents can list and call it.
Add this block to your MCP client configuration:
{
"mcpServers": {
"elysiatools-nmr-ir-peak-predictor": {
"name": "nmr-ir-peak-predictor",
"description": "Predict characteristic ¹H / ¹³C NMR shifts and IR bands from the functional groups you select — annotated simulated spectrum, carbonyl discrimination table, every peak explained.",
"baseUrl": "http://127.0.0.1:3003/mcp/sse?toolId=nmr-ir-peak-predictor",
"command": "",
"args": [],
"env": {},
"isActive": true,
"type": "sse"
}
}
}After connecting to the SSE endpoint, list the exposed tools:
{
"jsonrpc": "2.0",
"id": 1,
"method": "tools/list"
}Invoke the tool by its id, passing arguments built from its parameters:
{
"jsonrpc": "2.0",
"id": 2,
"method": "tools/call",
"params": {
"name": "nmr-ir-peak-predictor",
"arguments": {
"groups": "ester\nalkane",
"conjugated": false,
"aromaticPattern": "none",
"showIR": true,
"show1H": true,
"show13C": true
}
}
}Questions or issues? Contact [email protected]
| checkbox |
| No |
| — |
HTML result
{
"result": "<div>Processed HTML content</div>",
"error": "Error message (optional)",
"message": "Notification message (optional)",
"metadata": {
"key": "value"
}
}