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README.md

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 ---
 license: mit
 ---
+
+## 〰️ AMAX-1: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS
+
+AMAX-1 is an open source dataset designed to assist machine learning models in small molecule UV-Vis absorption maxima (λ<sub>max</sub>) prediction and LC-MS compound characterization workflows. Additionally, AMAX-1 includes ```.smi``` lists of 22,418 unique compounds and 356 unique solvents in the dataset for chemical descriptor calculations.
+
+This dataset is actively expanding with new experimental retention time values from the Coley Research Group at MIT, ensuring it remains a growing resource for optical property prediction.
+
+AMAX-1 is designed for use in:
+
+- Estimating retention times for new compound–environment combinations
+- Aiding in peak assignment in LC-MS method development
+- Training ML models for retention time prediction under specific conditions
+
+## 📈 The AMAX-1 Dataset
+
+The AMAX-1 dataset contains:
+
+- 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
+- Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
+
+If you use this dataset in your research, please cite:
+
+## 📋 Data Sources Used
+
+Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
+
+## ✒️ Citation
+
+If you use this code in a project, please cite the following:
+
+```
+@dataset{natelgrwamax1dataset,
+  title={ReTiNA-1: A Benchmark Dataset for LC-MS Retention Time Modeling},
+  author={Leung, Nathan},
+  year={2025},
+  howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX-1}}
+}
+```

final/README.md

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+## 📊 Table of AMAX-1 Column Descriptors
+
+Each data entry in the AMAX-1 dataset is comprised of 4 columns. Examples and descriptions are detailed below.
+
+| Column Index | Column Descriptor | Type | Example | 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
+
+[FluoDB](https://doi.org/10.1038/s41467-025-58881-5) (fluodb): A Modular Artificial Intelligence Framework to Facilitate Fluorophore Design
+
+- 31,351 compound-solvent combinations
+- 16,752 unique compounds
+- 71 unique solvents
+
+[UVVisML](https://doi.org/10.1039/d1sc05677h) (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](https://pubs.acs.org/doi/full/10.1021/acs.jcim.1c01449) (smfluo1): Prediction of Maximum Absorption Wavelength using Deep Neural Networks
+
+- 1,181 compound-solvent combinations
+- 859 unique compounds
+- 29 unique solvents
+
+[ChemDataExtractor](https://doi.org/10.1038/s41597-019-0306-0) (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](https://chemrxiv.org/engage/chemrxiv/article-details/6710bbb912ff75c3a1ac8975) (photoswitch): Towards Data-Driven Design of Visible-Light Photoswitches using Structural Features
+
+- 566 compound-solvent combinations
+- 565 unique compounds
+- 6 unique solvents
+
+[LDIDB](https://doi.org/10.4236/ajac.2012.312104) (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](https://pubchem.ncbi.nlm.nih.gov) (pubchem)
+
+- Data extracted from individual compound searches
+- 52 compound-solvent combinations
+- 10 unique solvents