# Retention Time Predictor AI Agent Connect

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

## Overview
- **Category:** analytics
- **Price:** Free
- **Endpoint:** https://edge.vinkius.com/vk_preview_M0PT38z3MivutwkEfPwMglBOY6ljKAqgwCHO3ySw/ai-agent-connect
- **Tags:** chromatography, qssrr, chemistry, analytical-chemistry, lab-automation

## Description

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.

## Tools

### 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

### 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

## Prompt Examples

**Prompt:** 
```
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.
```

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

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

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

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

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

## Frequently Asked Questions

**What inputs are required for retention time prediction?**
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.

**Can I compare different columns for my compounds?**
Yes, use the `compare_column_performance` tool to predict how switching between different column types will change the retention behavior for a set of compounds.

**How does temperature affect the results?**
The model applies temperature as a scaling factor to the base retention time, accounting for the increased kinetic energy and decreased interaction strength at higher temperatures.