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--- |
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license: mit |
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configs: |
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- config_name: default |
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data_files: ["data/retina_dataset.csv"] |
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--- |
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## ⚗️ ReTiNA: A Benchmark Dataset for LC-MS Retention Time Modeling |
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ReTiNA is a large open-source dataset for training machine learning models to predict small molecule retention times in LC-MS workflows. |
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Available models trained on the ReTiNA dataset are available at this [Hugging Face Repository](https://huggingface.co/natelgrw/ReTiNA-Models). |
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Source code for the ReTiNA model collection is available at this [Github Repository](https://github.com/natelgrw/retina_models). |
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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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ReTiNA 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 during LC-MS method development |
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- Training ML models for retention time prediction under specific conditions |
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## 📈 The ReTiNA Dataset |
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The ReTiNA dataset contains: |
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- 119,039 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date |
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- Experimentally measured retention times, in seconds, curated from public datasets, benchmark papers, and literature |
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- Chemical descriptors for 105,809 unique compounds, 6 unique solvents, and 8 unique additives |
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73 distinct LC-MS setup environments are used in ReTiNA. Each environment consists of: |
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- Solvent mixtures A and B, consisting of solvents and solvent additives contributing to pH |
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- The mobile phase gradient used, defined by the percentage of solvent mixture B over time (min) |
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- The chromatographic technique used - either HILIC or reverse phase |
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- LC-MS column dimensions, in terms of column length (mm), internal diameter (mm), and particle size (µm) |
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- The mobile phase flow rate, measured in mL/min |
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- The column temperature, measured in degrees Celsius |
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The ReTiNA dataset is divided into different scaffold, cluster, and method splits, which can be accessed in the `data` directory and are using in model evaluation. |
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## 📋 Data Sources Used |
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Detailed information on the data sources comprising ReTiNA 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{retinadataset, |
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title={ReTiNA: A Benchmark Dataset for LC-MS Retention Time Modeling}, |
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author={Leung, Nathan}, |
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institution={Coley Research Group @ MIT} |
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year={2025}, |
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howpublished={\url{https://huggingface.co/datasets/natelgrw/ReTiNA}} |
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} |
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``` |
