How to use BTD-EmisPred
Convert molecule structure to SMILES
Draw the molecule in ChemDraw, select the structure, then click Edit - Copy As - SMILES, or use Alt+Ctrl+C.
Paste SMILES into the prediction box
Use one valid molecule SMILES for each prediction.
Input or select solvent
Common solvents are available from the solvent list. The abbreviation table below can be used as a reference.
Click Predict and read the result
The predicted emission wavelength will be displayed in nanometers under the result panel.
Draw the molecule structure in ChemDraw.
Select the molecule and copy it as SMILES.
Input or choose a solvent label from common solvents.
After prediction, the emission wavelength is shown in nm.
Solvent abbreviations
Please note that only the following solvents use abbreviations:
| Abbreviation | Full Name |
|---|---|
| THF | Tetrahydrofuran |
| DCM | Dichloromethane |
| TOL (PHME) | Toluene |
| H2O | Water |
| DMSO | Dimethyl sulfoxide |
| MEOH | Methanol |
| ACN | Acetonitrile |
| CFM (TCM) | Chloroform |
| HEX | n-Hexane |
| ETOH | Ethanol |
| VAC | Vinyl acetate |
| ACOET | Ethyl acetate |
| CHX | Cyclohexane |
| DMF | N,N-Dimethylformamide |
| DIOX | 1,4-Dioxane |
| AC | Acetone |
| IPROPOH (IPA) | Isopropanol |
| CBZN | Chlorobenzene |
| BZN | Benzene |
| SOLID | Solid state |
| THF/H2O | THF-Water mixture |
| PBS | Phosphate buffered saline |
| BZNIT | Benzonitrile |
| DCE | 1,2-Dichloroethane |
| BLUME | Butyl methyl ether |
| DEE | Diethyl ether |
| MXYLENE | m-Xylene |
Why are predicted results different from experimental results?
The discrepancy between the predicted and experimental results can arise from two main aspects. First, from the data perspective, the molecule under investigation may contain novel structural motifs that are underrepresented or absent in the training set of BTD-EmisPred. Second, from the model perspective, all empirical models have intrinsic prediction errors. Our model learns statistical correlations from experimental data, which inevitably contain measurement uncertainties. Therefore, predicting a perfect match for a new query molecule is challenging. We are actively expanding the training database and exploring strategies to quantify prediction confidence to better address these limitations.
Please let us know your molecule, solvent, and optical properties by sending an email to gaowen@sdnu.edu.cn. We will add your molecules to our database as soon as possible.