MCP For Claude Marketplace
Retention Time Predictor

Retention Time Predictor MCP Connector for Claude

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Predict chromatography retention times, capacity factors, and selectivity using QSRR.

4 tools Official Updated Oct 1, 2026 Official Vinkius Partner
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This MCP server provides advanced chromatographic modeling using Quantitative Structure-Retention Relationships (QSRR). It allows AI agents to calculate expected retention times, capacity factors, and selectivity for specific compounds based on molecular structure, column properties, and mobile phase composition. Use predict_retention_time to estimate elution timing, calculate_selectivity to evaluate separation efficiency between analytes, analyze_gradient_efficiency to model gradient elution profiles, and compare_column_performance to optimize stationary phase selection.

chromatographyqssrrchemistryanalytical-chemistrylab-automation

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

compare_column_performance

Predict how switching between different column types will change the retention behavior for a set of compounds

predict_retention_time

Calculate the expected retention time for a specific compound under defined chromatographic conditions

analyze_gradient_efficiency

Evaluate how a change in mobile phase composition (gradient) impacts the elution profile

calculate_selectivity

Determine how well two different compounds can be separated by a specific chromatographic setup

See how to talk to your AI agent using Retention Time Predictor.

Predict the retention time for Caffeine (CC1=NC=C(N1)C(=O)N) using a C18 column (150mm, 5um) and a mobile phase with 40% acetonitrile at 25 degrees Celsius.

The predicted retention time for Caffeine is 8.42 minutes, with a capacity factor of 2.15.

How well can I separate Benzene (C1=CC=CC=C1) and Toluene (CC1=CC=CC=C1) using a Silica column?

The selectivity alpha for Benzene and Toluene on this Silica column is 1.45, indicating a good separation.

Analyze the efficiency of a gradient elution for Aspirin (CC(=O)OC1=CC=CC=C1C(=O)O) over 15 minutes.

The elution time is 12.3 minutes, with a capacity factor shift of 0.85 and an estimated peak width of 0.45 minutes.

You must provide the SMILES string of the compound, the column properties (stationary phase, length, particle size), the mobile phase details, and the operating temperature.

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