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+ ## 📊 Table of ReTiNA-1 Column Descriptors
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+ Each data entry in the ReTiNA-1 dataset is comprised of 8 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.
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+ | Column Index | Column Descriptor | Type | Example | Description |
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+ |--------------|-------------------|------|---------|-------------|
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+ | 0 | compound | CSCCCCCCCN=C=S | str | The eluted compound in question, represented as a SMILES string. |
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+ | 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. |
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+ | 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. |
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+ | 3 | column | ('RP', 2.1, 50, 1.7) | tuple | Details on the LC-MS column used, with the 1st element representing the column type - HILIC ('HI') vs. reverse phase ('RP'). The 2nd and 3rd elements represent the internal column diameter and column length, in mm. The third element represents the stationary phase particle width, in µm. |
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+ | 4 | flow_rate | 0.25 | float | The solvent front flow rate, measured in mL/min. |
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+ | 5 | temp | 40.0 | float | The column temperature, measured in degrees Celsius. |
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+ | 6 | source | str | massbank | The source the data was extract from. |