What is a retention time predictor?
The RT Pred predictor is a machine learning-based predictor of retention times for small molecules in different chromatographic systems. The predictor works using the principle of transfer learning. The predictor accepts the molecular structure in the form of simplified molecular-input line-entry system (SMILES) and returns the predicted retention time values in seconds for a given existing Chromatographic Method or the user defined CM system. To build RT predictor model for the user defined CM, please provide the descriptions of your CM in the redirected page and upload your dataset containing the SMILES structure of small molecules and its respective retention time in seconds in a CSV file for training the predictor. After uploading the data, the website will create a trained predictor model to predict the retention time of other molecules for your defined CM and you will be use it for prediction. Furthermore, you can also predict retention times for molecules in the existing CM methods by selecting the desired CM description from the dropdown below and uploading a CSV file containing the SMILES of the molecules where the csv file should not have a heading and the file should contain only one column with multiple rows where each row will contain the SMILE notation of one individual molecule.