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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
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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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-
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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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- The AMAX-1 dataset contains:
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-
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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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-
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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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- ```
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- @dataset{natelgrwamax1dataset,
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- title={ReTiNA-1: A Benchmark Dataset for LC-MS Retention Time Modeling},
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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
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+
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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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+
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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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+
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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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+
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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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+
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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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+ ```
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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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  ```