MCP For Claude Marketplace
IR Spectrum Interpreter

IR Spectrum Interpreter MCP Connector for Claude

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Identifies functional groups and structural features from infrared (IR) spectra peaks.

4 tools Official Updated Oct 1, 2026 Official Vinkius Partner
More Details Connect to Claude

This MCP server provides specialized tools for chemical analysis of infrared spectra. It allows AI agents to identify functional groups and bond types using analyze_peaks, detect potential misinterpretations by flagging overtone or combination bands with detect_anomalies, and perform high-resolution structural identification in the fingerprint region using search_fingerprint_region. Additionally, it can compare unknown spectra against known standards via compare_spectra to determine similarity scores and matched groups.

infraredspectroscopychemistrymolecular-analysisfunctional-groups

4 tools expose this connector's capabilities to your AI agent.

analyze_peaks

Identifies functional groups and bond types based on a provided set of IR peaks

compare_spectra

Determines the similarity between a provided spectrum and a known standard

detect_anomalies

Flags potential overtone or combination bands that might lead to misinterpretation

search_fingerprint_region

Provides high-resolution identification of specific structural features within the fingerprint region

See how to talk to your AI agent using IR Spectrum Interpreter.

Identify the functional groups for these IR peaks: [{'wavenumber': 1715, 'intensity': 'strong'}, {'wavenumber': 3300, 'intensity': 'broad'}]

The spectrum indicates a Carbonyl group (C=O) at 1715 cm⁻¹ and a Hydroxyl group (O-H) at 3300 cm⁻¹.

Check if the peak at 2000 cm⁻¹ is an overtone of a peak at 1000 cm⁻¹.

The peak at 2000 cm⁻¹ is flagged as a potential overtone of the fundamental peak at 1000 cm⁻¹.

Compare these two spectra for similarity: input [{'wavenumber': 1700, 'intensity': 'strong'}] and standard [{'wavenumber': 1710, 'intensity': 'strong'}].

The similarity score is high, with a strong match for the carbonyl group in the specified range.

The server requires an array of peak objects, each containing a wavenumber (in cm⁻¹) and an intensity (strong, medium, or weak).

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