Rf Prediction Tool

This tool predicts the thin-layer chromatography (TLC) retardation factor (Rf) of a compound under a given eluent system.

Input

The compound SMILES, e.g. CC(OCC)=O
volume ratios of five eluents, e.g. 20 1 0 0 0 means PE:EA = 20:1 (the other three solvents are 0)

Output

The predicted Rf value

Enter multiple compounds (SMILES) and choose a unified eluent ratio; the system shows each compound's Rf on the same TLC plate from left to right. Up to 5 compounds.

Example reaction: nitro reduction cyclization (sm1 + sm2 → product)

Example reaction: diketopiperazine alkaloid synthesis (sm1 + sm2 → product)

Import 3 compounds in one click (sm1 / sm2 / product); the system displays their Rf on the same plate under the same eluent for an intuitive separation comparison.

Enter multiple compounds (name + SMILES each); the system scans mixed ratios across three fixed solvent systems (PE/EA, DCM/MeOH, DCM/Et₂O) and plots each compound's Rf curve for an intuitive comparison of retention behavior. Defaults to 2 compounds; click "＋ Add compound" to add up to 4.

Example reaction: photo-cyclization (starting material → target product)

Example reaction: photo-ring-expansion (hv / AcOH / 17 °C)

Import starting material and target product in one click to instantly compare their Rf curves across the three solvent systems.

Reverse（Reverse solvent）

Specify a compound and two solvents; the system plots its Rf curve across different mixing ratios to help you quickly find the eluent ratio for a target Rf.
The horizontal axis is the solvent A : solvent B ratio (B fixed at 1, A varies 0 to 20); the vertical axis is the predicted Rf (0–1).

Compound SMILES

Solvent A / Solvent B (custom two solvents) PE / EA (petroleum ether : ethyl acetate) DCM / MeOH (dichloromethane : methanol)

Solvent A

Solvent B

Current Rf 0.500

Reverse ratio (A : B) — : 1

Drag the compound spot on the plate (between the baseline ↔ solvent front) to change Rf. The curve plots the current Rf reference line and reverse-infers the corresponding solvent ratio; the orange dot is the reverse-inferred landing point. The green highlighted band on the plate is the allowable draggable range (the spot is constrained within it).
Tip: click "Plot Rf curve" first; the draggable range and reverse ratio appear only after that.

Citation

If you use this software, please cite the following references in your paper where appropriate:

64. High-throughput discovery of chemical structure-polarity relationships combining automation and machine learning techniques

Hao Xu,# Jinglong Lin,# Qianyi Liu, Yuntian Chen, Jianning Zhang, Yang Yang, Michael C. Young, Yan Xu, Dongxiao Zhang* and Fanyang Mo*

Chem 2022, 8, 3202–3214. Cover of the issue

📄 双语 / Bilingual

Published: Dec 8, 2022

63. High-throughput automated platform for thin layer chromatography analysis

Hao Xu, Dongxiao Zhang* and Fanyang Mo*

Star Protocols 2022, 3, 101893.

📄 双语 / Bilingual

Published: Dec 2022

Commercial use requires a license.

Related patent: A machine-learning-based method for predicting retardation factor (Rf), Patent No. 202111638511.2