Datasets:
| { | |
| "READY": true, | |
| "name": "Gum1_s", | |
| "task": "regression", | |
| "cat_idx": [], | |
| "num_samples": 267, | |
| "num_features": 167, | |
| "description": "PTR-ToF-MS analysis of chewing gum base material (267 samples, 167 peaks, 27 batches of technical replicates). Regression: predicted value is the percentage concentration of component 1 in the base material formulation. S/P=1.60. Source PTR-ToF-MS peak values are area-normalized to a row sum of one and are retained without an additional logarithmic transformation. Feature scaling is fitted within each training partition. Five grouped outer folds test every sample exactly once. All samples sharing a source ID stay together in outer and inner CV and in the final-fit validation holdout; source IDs are split metadata, not features. Three inner folds and the final-fit holdout stratify source formulation groups by zero versus nonzero component-1 concentration.", | |
| "source": "On the use of TabPFN on mass spectrometry analysis of volatile organic compounds. Scientific Reports (2025). GitHub: https://github.com/CIFASIS/TabPFN-VOCS", | |
| "label": "Metabolomics", | |
| "sub_labels": [ | |
| "mass spectrometry", | |
| "volatile organic compounds" | |
| ], | |
| "force_scale": true, | |
| "split_strategy": "cv", | |
| "split_group": "source_ID", | |
| "outer_split_protocol": "grouped_outer_partition_v1", | |
| "feature_representation": "source_area_normalized", | |
| "validation_stratification": "zero_vs_nonzero" | |
| } | |