Update data/README.md
Browse files- data/README.md +2 -2
data/README.md
CHANGED
|
@@ -2,8 +2,8 @@
|
|
| 2 |
|
| 3 |
Each data entry in the ReTiNA-1 dataset is comprised of 7 columns. Examples and descriptions are detailed below. Note that all dictionary, list, and tuple representations are encoded as strings in the retina1_dataset.csv file, and will need to be converted via ```ast.literal_eval()``` for processing.
|
| 4 |
|
| 5 |
-
| Column Index | Column Descriptor |
|
| 6 |
-
|
| 7 |
| 0 | compound | CSCCCCCCCN=C=S | ```str``` | The eluted compound in question, represented as a SMILES string. |
|
| 8 |
| 1 | solvents | {'A': [{'CC#N': 100}, {'C(=O)O': 0.0133}], 'B': [{'O': 100}, {'C(=O)O': 0.0133}]} | ```dict``` | A dictionary representation of solvent fronts A & B, with the solvents and their proportions out of 100 accompanied by pH contributing additives and their molar concentrations in M. |
|
| 9 |
| 2 | gradient | [(0, 99.9), (2, 91.0), (7, 87.5), (10, 70), (12, 50), (13, 50), (15, 0.1)] | ```list``` | The solvent gradient used, with the 1st element of each internal tuple representing the time in seconds, and the 2nd element of each tuple representing the % of solvent front B. |
|
|
|
|
| 2 |
|
| 3 |
Each data entry in the ReTiNA-1 dataset is comprised of 7 columns. Examples and descriptions are detailed below. Note that all dictionary, list, and tuple representations are encoded as strings in the retina1_dataset.csv file, and will need to be converted via ```ast.literal_eval()``` for processing.
|
| 4 |
|
| 5 |
+
| Column Index | Column Descriptor | Example | Data Type | Description |
|
| 6 |
+
|--------------|-------------------|---------|-----------|-------------|
|
| 7 |
| 0 | compound | CSCCCCCCCN=C=S | ```str``` | The eluted compound in question, represented as a SMILES string. |
|
| 8 |
| 1 | solvents | {'A': [{'CC#N': 100}, {'C(=O)O': 0.0133}], 'B': [{'O': 100}, {'C(=O)O': 0.0133}]} | ```dict``` | A dictionary representation of solvent fronts A & B, with the solvents and their proportions out of 100 accompanied by pH contributing additives and their molar concentrations in M. |
|
| 9 |
| 2 | gradient | [(0, 99.9), (2, 91.0), (7, 87.5), (10, 70), (12, 50), (13, 50), (15, 0.1)] | ```list``` | The solvent gradient used, with the 1st element of each internal tuple representing the time in seconds, and the 2nd element of each tuple representing the % of solvent front B. |
|