Upload README.md with huggingface_hub
Browse files
README.md
CHANGED
|
@@ -98,7 +98,6 @@ m/z Exp.,Intensity
|
|
| 98 |
|
| 99 |
- **7T FT-ICR MS Data (ver2)**: High-resolution mass spectrometry data from a 7 Tesla instrument
|
| 100 |
- 8 Excel files with assigned formulas
|
| 101 |
-
- Chemical family classification tables
|
| 102 |
|
| 103 |
- **21T FT-ICR MS Data (ver3)**: Ultra-high resolution data from a 21 Tesla instrument
|
| 104 |
- 6 Excel files with assigned formulas
|
|
@@ -118,18 +117,7 @@ m/z Exp.,Intensity
|
|
| 118 |
- Different pulse sequences (aFTk, aFTsk, dmFTk)
|
| 119 |
- CSV format with m/z and intensity data
|
| 120 |
|
| 121 |
-
## Data Format
|
| 122 |
|
| 123 |
-
### Excel Files (.xlsx)
|
| 124 |
-
Training and testing files contain:
|
| 125 |
-
- m/z values (mass-to-charge ratios)
|
| 126 |
-
- Assigned molecular formulas (C, H, O, N, S counts)
|
| 127 |
-
- Additional metadata depending on the sample
|
| 128 |
-
|
| 129 |
-
### CSV Files
|
| 130 |
-
- **Peaklists**: m/z, intensity, and spectral information
|
| 131 |
-
- **Synthetic data**: Formula combinations with element counts and mass values
|
| 132 |
-
- **Families tables**: Chemical family classifications
|
| 133 |
|
| 134 |
---
|
| 135 |
|
|
@@ -188,19 +176,6 @@ print(f"Dataset downloaded to: {data_path}")
|
|
| 188 |
|
| 189 |
---
|
| 190 |
|
| 191 |
-
## Statistics
|
| 192 |
-
|
| 193 |
-
- **Total files**: ~82 files (17 Excel, 65 CSV)
|
| 194 |
-
- **Total size**: ~73 MB
|
| 195 |
-
- **Training samples**:
|
| 196 |
-
- 8 files (7T data)
|
| 197 |
-
- 6 files (21T data)
|
| 198 |
-
- 51 synthetic files
|
| 199 |
-
- **Testing samples**: 3 independent DOM samples
|
| 200 |
-
- **Peaklists**: 9 detailed acquisition files
|
| 201 |
-
|
| 202 |
-
---
|
| 203 |
-
|
| 204 |
## Citation
|
| 205 |
|
| 206 |
This dataset supports research on automated formula assignment in DOM analysis using machine learning. A manuscript describing the methodology is currently under review.
|
|
|
|
| 98 |
|
| 99 |
- **7T FT-ICR MS Data (ver2)**: High-resolution mass spectrometry data from a 7 Tesla instrument
|
| 100 |
- 8 Excel files with assigned formulas
|
|
|
|
| 101 |
|
| 102 |
- **21T FT-ICR MS Data (ver3)**: Ultra-high resolution data from a 21 Tesla instrument
|
| 103 |
- 6 Excel files with assigned formulas
|
|
|
|
| 117 |
- Different pulse sequences (aFTk, aFTsk, dmFTk)
|
| 118 |
- CSV format with m/z and intensity data
|
| 119 |
|
|
|
|
| 120 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 121 |
|
| 122 |
---
|
| 123 |
|
|
|
|
| 176 |
|
| 177 |
---
|
| 178 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 179 |
## Citation
|
| 180 |
|
| 181 |
This dataset supports research on automated formula assignment in DOM analysis using machine learning. A manuscript describing the methodology is currently under review.
|