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README.md

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+---
+license: cdla-permissive-2.0
+task_categories:
+- tabular-regression
+pretty_name: Gum1_s
+tags:
+- tabular
+- metabolomics
+- regression
+- Biomedical
+- Benchmark
+- mass-spectrometry
+- volatile-organic-compounds
+configs:
+- config_name: Gum1_s
+  data_files:
+  - split: fold_0_train
+    path: data/fold_0/train.parquet
+  - split: fold_0_validation
+    path: data/fold_0/val.parquet
+  - split: fold_0_test
+    path: data/fold_0/test.parquet
+  - split: fold_1_train
+    path: data/fold_1/train.parquet
+  - split: fold_1_validation
+    path: data/fold_1/val.parquet
+  - split: fold_1_test
+    path: data/fold_1/test.parquet
+  - split: fold_2_train
+    path: data/fold_2/train.parquet
+  - split: fold_2_validation
+    path: data/fold_2/val.parquet
+  - split: fold_2_test
+    path: data/fold_2/test.parquet
+  - split: fold_3_train
+    path: data/fold_3/train.parquet
+  - split: fold_3_validation
+    path: data/fold_3/val.parquet
+  - split: fold_3_test
+    path: data/fold_3/test.parquet
+  - split: fold_4_train
+    path: data/fold_4/train.parquet
+  - split: fold_4_validation
+    path: data/fold_4/val.parquet
+  - split: fold_4_test
+    path: data/fold_4/test.parquet
+dataset_info:
+  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.
+    Features are standard-scaled (StandardScaler). 5-fold cross-validation splits
+    are batch-aware: all samples sharing the same measurement batch (IDs field) are
+    kept together in the same fold to prevent data leakage from technical replicates
+    and batch effects.'
+---