Update README.md
Browse files
README.md
CHANGED
|
@@ -4,10 +4,12 @@ license: mit
|
|
| 4 |
|
| 5 |
## 〰️ 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.
|
| 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 |
AMAX-1 is designed for use in:
|
| 12 |
|
| 13 |
- Estimating retention times for new compound–environment combinations
|
|
@@ -21,8 +23,6 @@ The AMAX-1 dataset contains:
|
|
| 21 |
- 40,016 unique molecule–environment combinations, the largest singular LC-MS retention time dataset of its kind to date
|
| 22 |
- Experimentally measured λ<sub>max</sub> values in nm, curated from public datasets, benchmark papers, and literature
|
| 23 |
|
| 24 |
-
If you use this dataset in your research, please cite:
|
| 25 |
-
|
| 26 |
## 📋 Data Sources Used
|
| 27 |
|
| 28 |
Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
|
|
|
|
| 4 |
|
| 5 |
## 〰️ 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.
|
| 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-1 includes ```.smi``` lists of 22,418 unique compounds and 356 unique solvents in the dataset for chemical descriptor calculations.
|
| 12 |
+
|
| 13 |
AMAX-1 is designed for use in:
|
| 14 |
|
| 15 |
- Estimating retention times for new compound–environment combinations
|
|
|
|
| 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
|
| 25 |
|
|
|
|
|
|
|
| 26 |
## 📋 Data Sources Used
|
| 27 |
|
| 28 |
Detailed information on the data sources comprising AMAX-1 can be found in the data folder.
|