Retention Time Predictor
Steps for using the RT predictor and model generator tool
graph LR
A[Prepare Dataset in .csv file
with no heading and
one molecular structure per row] --> B[Dataset molecular structures
are in SMILES format] B --> |Yes|S B --> |No|C[Convert InChI
keys to SMILES] C --> P[Use converter
below] P --> M[Download
converted .csv] M --> S[Select desired existing
CM from drop menu] S --> D[Upload CSV file with
molecular SMILES as input] D --> F[Predict RT] F --> G[Download output csv
with predicted RTs]
with no heading and
one molecular structure per row] --> B[Dataset molecular structures
are in SMILES format] B --> |Yes|S B --> |No|C[Convert InChI
keys to SMILES] C --> P[Use converter
below] P --> M[Download
converted .csv] M --> S[Select desired existing
CM from drop menu] S --> D[Upload CSV file with
molecular SMILES as input] D --> F[Predict RT] F --> G[Download output csv
with predicted RTs]
If you have InChI structures, click here to use our InChI to SMILES converter. (Click here)