Build Custom Retention Time Predictor
Steps for using the RT-Pred custom model generator tool
graph LR
A[Prepare Dataset in .csv file
with no heading and with
one molecular structure per row in one column
and with its retention time
in the next column] --> B[Molecular structures are in
SMILES format] B --> |Yes| I B --> |No| C[Convert InChI keys
to SMILES] C --> P[Use our
converter] P --> Y[Download
converted .csv] Y --> I[Fill custom
CM description below] I --> J[Upload CSV file of
molecules and their RT] J --> K[Deposit] K --> L[Build Custom
Predictor] L --> M[Predict RT] M --> N[Download output csv
with predicted RTs]
with no heading and with
one molecular structure per row in one column
and with its retention time
in the next column] --> B[Molecular structures are in
SMILES format] B --> |Yes| I B --> |No| C[Convert InChI keys
to SMILES] C --> P[Use our
converter] P --> Y[Download
converted .csv] Y --> I[Fill custom
CM description below] I --> J[Upload CSV file of
molecules and their RT] J --> K[Deposit] K --> L[Build Custom
Predictor] L --> M[Predict RT] M --> N[Download output csv
with predicted RTs]