Update README.md
Browse files
README.md
CHANGED
|
@@ -2,23 +2,23 @@
|
|
| 2 |
license: mit
|
| 3 |
---
|
| 4 |
|
| 5 |
-
## 〰️ AMAX
|
| 6 |
|
| 7 |
-
AMAX
|
| 8 |
|
| 9 |
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.
|
| 10 |
|
| 11 |
-
Additionally, AMAX
|
| 12 |
|
| 13 |
-
AMAX
|
| 14 |
|
| 15 |
- Estimating retention times for new compound–environment combinations
|
| 16 |
- Aiding in peak assignment in LC-MS method development
|
| 17 |
- Training ML models for retention time prediction under specific conditions
|
| 18 |
|
| 19 |
-
## 📈 The AMAX
|
| 20 |
|
| 21 |
-
The AMAX
|
| 22 |
|
| 23 |
- 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
|
| 24 |
- Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
|
|
@@ -33,10 +33,10 @@ If you use this code in a project, please cite the following:
|
|
| 33 |
|
| 34 |
```
|
| 35 |
@dataset{natelgrwamax1dataset,
|
| 36 |
-
title={AMAX
|
| 37 |
author={Leung, Nathan},
|
| 38 |
institution={Coley Research Group @ MIT}
|
| 39 |
year={2025},
|
| 40 |
-
howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX
|
| 41 |
}
|
| 42 |
```
|
|
|
|
| 2 |
license: mit
|
| 3 |
---
|
| 4 |
|
| 5 |
+
## 〰️ AMAX: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS
|
| 6 |
|
| 7 |
+
AMAX 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.
|
| 8 |
|
| 9 |
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.
|
| 10 |
|
| 11 |
+
Additionally, AMAX includes ```.smi``` lists of 22,418 unique compounds and 356 unique solvents in the dataset for chemical descriptor calculations.
|
| 12 |
|
| 13 |
+
AMAX is designed for use in:
|
| 14 |
|
| 15 |
- Estimating retention times for new compound–environment combinations
|
| 16 |
- Aiding in peak assignment in LC-MS method development
|
| 17 |
- Training ML models for retention time prediction under specific conditions
|
| 18 |
|
| 19 |
+
## 📈 The AMAX Dataset
|
| 20 |
|
| 21 |
+
The AMAX dataset contains:
|
| 22 |
|
| 23 |
- 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
|
| 24 |
- Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
|
|
|
|
| 33 |
|
| 34 |
```
|
| 35 |
@dataset{natelgrwamax1dataset,
|
| 36 |
+
title={AMAX: A Benchmark Dataset for UV-Vis Lambda Max Prediction in LC-MS},
|
| 37 |
author={Leung, Nathan},
|
| 38 |
institution={Coley Research Group @ MIT}
|
| 39 |
year={2025},
|
| 40 |
+
howpublished={\url{https://huggingface.co/datasets/natelgrw/AMAX}}
|
| 41 |
}
|
| 42 |
```
|