📊 AMAX Column Descriptors
Each data entry in the AMAX dataset is comprised of 4 columns. Examples and descriptions are detailed below.
| Column Index | Column Descriptor | Example | Data Type | Description |
|---|---|---|---|---|
| 0 | compound | c1ccc2cc3ccccc3cc2c1 | str |
The compound in question, represented as a SMILES string. |
| 1 | solvent | C1CCCCC1 | str |
The solvent the compound is dissolved in, represented as a SMILES string. |
| 2 | lambda_max | 356.0 | float |
The absorption maxima of the compound-solvent combination in nm. |
| 3 | source | uvvisml | str |
The source the data was extracted from. |
📋 Data Sources Used
FluoDB (fluodb): A Modular Artificial Intelligence Framework to Facilitate Fluorophore Design
- 31,351 compound-solvent combinations
- 16,752 unique compounds
- 71 unique solvents
UVVisML (uvvisml): Multi-Fidelity Prediction of Molecular Optical Peaks with Deep Learning
- 26,820 compound-solvent combinations
- 13,349 unique compounds
- 359 unique solvents and matrices
SMFluo1 (smfluo1): Prediction of Maximum Absorption Wavelength using Deep Neural Networks
- 1,181 compound-solvent combinations
- 859 unique compounds
- 29 unique solvents
ChemDataExtractor (chemde): Comparative Dataset of Experimental and Computational Attributes of UV/Vis Absorption Spectra
- 1,598 compound-solvent combinations
- 1,590 unique compounds
- 28 unique solvents
Photoswitch (photoswitch): Towards Data-Driven Design of Visible-Light Photoswitches using Structural Features
- 566 compound-solvent combinations
- 565 unique compounds
- 6 unique solvents
LDIDB (schiff): Acylhydrazide and Isatin Schiff Bases as Alternate UV-Laser Desorption Ionization (LDI) Matrices for Low Molecular Weight (LMW) Peptides Analysis
- 29 compound-solvent combinations
- 29 unique compounds
- 2 unique solvents
PubChem (pubchem)
- Data extracted from individual compound searches
- 52 compound-solvent combinations
- 10 unique solvents