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README.md
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license: mit
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## 〰️ AMAX-1: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS
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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.
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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.
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AMAX-1 is designed for use in:
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- Estimating retention times for new compound–environment combinations
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- Aiding in peak assignment in LC-MS method development
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- Training ML models for retention time prediction under specific conditions
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## 📈 The AMAX-1 Dataset
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The AMAX-1 dataset contains:
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- 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
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- Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
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If you use this dataset in your research, please cite:
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## 📋 Data Sources Used
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Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
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## ✒️ Citation
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If you use this code in a project, please cite the following:
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```
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@dataset{natelgrwamax1dataset,
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title={
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author={Leung, Nathan},
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year={2025},
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howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX-1}}
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}
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```
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---
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license: mit
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---
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+
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## 〰️ AMAX-1: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS
|
| 6 |
+
|
| 7 |
+
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.
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+
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+
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.
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+
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+
AMAX-1 is designed for use in:
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+
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+
- Estimating retention times for new compound–environment combinations
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+
- Aiding in peak assignment in LC-MS method development
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+
- Training ML models for retention time prediction under specific conditions
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+
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## 📈 The AMAX-1 Dataset
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+
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The AMAX-1 dataset contains:
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- 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
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+
- Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
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+
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If you use this dataset in your research, please cite:
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## 📋 Data Sources Used
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+
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Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
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## ✒️ Citation
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+
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If you use this code in a project, please cite the following:
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```
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@dataset{natelgrwamax1dataset,
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title={AMAX-1: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS},
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author={Leung, Nathan},
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year={2025},
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howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX-1}}
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}
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```
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