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README.md

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-license: mit
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+license: mit
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+## ReTiNA-1: Automated Retention Time Prediction for LC-MS
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+ReTiNA-1 is an open-source dataset for training machine learning models to predict small molecule retention times in LC-MS workflows.
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+## 📈 The ReTiNA-1 Dataset
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+The ReTiNA-1 dataset contains:
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+- 4,359,188 molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
+- Experimentally measured retention times, in seconds, curated from public datasets, benchmark papers, and literature
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+91 distinct LC-MS environments are used in ReTiNA-1. Each environment consists of:
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+- Solvent mixtures A and B, consisting of solvents and solvent additives contributing to pH
+- The mobile phase gradient used, defined by the percentage of solvent mixture B over time (min)
+- The chromatographic technique used - either HILIC or reverse phase 
+- LC-MS column dimensions, in terms of column length (mm), internal diameter (mm), and particle size (µm)
+- The mobile phase flow rate, measured in mL/min
+- The column temperature, measured in degrees Celsius
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+ReTiNA-1 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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+This dataset is designed for use in:
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+- Estimating retention times for new compound–environment combinations
+- Aiding in peak assignment during LC-MS method development
+- Training ML models for retention time prediction under specific conditions